1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclopentylethan-1-one

• ChemBase编号: 430427
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC2CCCC2)C[C@H]2[C@@](CC1)(CCN(C2)Cc1ncccc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ccccn1)O)CC1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(13-17-5-1-2-6-17)24-12-9-21(26)8-11-23(14-18(21)15-24)16-19-7-3-4-10-22-19/h3-4,7,10,17-18,26H,1-2,5-6,8-9,11-16H2/t18-,21-/m0/s1
• InChIKey: HKMIBSWAVARBOM-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-2-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-cyclopentylethanone
• 别名: (4aS*,8aS*)-2-(cyclopentylacetyl)-7-(pyridin-2-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75821674
• LogD (pH = 7.4): 0.7670181
• Log P: 1.0056051
• 摩尔折射率: 101.5905 cm^3
• 极化性: 40.059364 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4