(4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methylpyridin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 767709
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(ccc1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc(n1)C)O)C1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-5-4-8-19(22-16)15-23-11-9-21(26)10-12-24(14-18(21)13-23)20(25)17-6-2-3-7-17/h4-5,8,17-18,26H,2-3,6-7,9-15H2,1H3/t18-,21-/m1/s1
• InChIKey: TYYJNCUVKWKJSG-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methylpyridin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methylpyridin-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(6-methylpyridin-2-yl)methyl]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): -0.9231034
• LogD (pH = 7.4): 0.6591269
• Log P: 0.94837385
• 摩尔折射率: 101.6069 cm^3
• 极化性: 39.982906 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.07
• LOG S: -1.42
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3