1-[(4aS,8aS)-4a-hydroxy-7-[4-(pyrrolidin-1-yl)benzoyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 391775
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(cc1)N1CCCC1)O
• InChI: InChI=1S/C21H29N3O3/c1-16(25)23-12-8-21(27)9-13-24(15-18(21)14-23)20(26)17-4-6-19(7-5-17)22-10-2-3-11-22/h4-7,18,27H,2-3,8-15H2,1H3/t18-,21-/m0/s1
• InChIKey: XHPFMOTWLXRWHI-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-[4-(pyrrolidin-1-yl)benzoyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-[4-(pyrrolidin-1-yl)benzoyl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aS*,8aS*)-2-acetyl-7-(4-pyrrolidin-1-ylbenzoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14911252
• LogD (pH = 7.4): 0.1546367
• Log P: 0.15470764
• 摩尔折射率: 105.392 cm^3
• 极化性: 39.736355 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.39
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2