1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 793231
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1)C(=O)CCc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H34N2O3/c1-20-5-7-21(8-6-20)11-14-26(30)29-16-3-4-23-19-28(17-15-25(23)29)27(31)18-22-9-12-24(32-2)13-10-22/h5-10,12-13,23,25H,3-4,11,14-19H2,1-2H3/t23-,25+/m1/s1
• InChIKey: IWGMACWZGWDHRZ-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: (4aR*,8aS*)-6-[(4-methoxyphenyl)acetyl]-1-[3-(4-methylphenyl)propanoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5901215
• LogD (pH = 7.4): 3.590122
• Log P: 3.590122
• 摩尔折射率: 126.8166 cm^3
• 极化性: 49.10362 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5