1-tert-butyl 3-methyl (3S,4R)-4-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]pyrrolidine-1,3-dicarboxylate

• ChemBase编号: 54575
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1cnc2c(c1)CCCN2C(=O)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H35N3O5/c1-23(2,3)21(29)27-10-8-9-15-11-16(12-25-19(15)27)17-13-26(14-18(17)20(28)31-7)22(30)32-24(4,5)6/h11-12,17-18H,8-10,13-14H2,1-7H3/t17-,18+/m0/s1
• InChIKey: KGZNWUAFDKEFFW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl (3S,4R)-4-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]pyrrolidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl (3S,4R)-4-[8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridin-3-yl]pyrrolidine-1,3-dicarboxylate
• 别名: (3S,4R)-1-tert-butyl 3-methyl 4-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (3S,4R)-1-tert-Butyl 3-methyl 4-(8-pivaloyl-5,6,7, 8-tetrahydro-1,8-naphthyridin-3-yl)pyrrolidine-1,3; (3S,4R)-1-tert-butyl 3-methyl 4-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate

登记号

• MDL号: MFCD18803489
• PubChem SID: 162059338
• PubChem CID: 50989089

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2817917
• LogD (pH = 7.4): 3.2819874
• Log P: 3.28199
• 摩尔折射率: 120.3996 cm^3
• 极化性: 46.860054 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C24H35N3O5

详细说明

Sigma Aldrich - ADE000882

Other Notes
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