(2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 682944
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)c2c(ncs2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C21H25N3O2S/c1-13-20(27-12-22-13)21(25)24-11-17(14-3-5-16(26-2)6-4-14)19-18(24)15-7-9-23(19)10-8-15/h3-6,12,15,17-19H,7-11H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: VLXDNKXQVKPJCT-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11522117
• LogD (pH = 7.4): 1.5597452
• Log P: 1.9731477
• 摩尔折射率: 106.0253 cm^3
• 极化性: 40.746006 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3