1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(3,4-dimethylphenyl)ethan-1-one

• ChemBase编号: 688720
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1cc(c(cc1)C)C)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H32N2O3/c1-16-6-7-18(12-17(16)2)13-21(26)24-10-8-23(28)9-11-25(15-20(23)14-24)22(27)19-4-3-5-19/h6-7,12,19-20,28H,3-5,8-11,13-15H2,1-2H3/t20-,23-/m1/s1
• InChIKey: ZIXSBEMQZBTCRN-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(3,4-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(3,4-dimethylphenyl)ethanone
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(3,4-dimethylphenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8722385
• LogD (pH = 7.4): 1.8722394
• Log P: 1.8722394
• 摩尔折射率: 109.5564 cm^3
• 极化性: 42.33012 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3