(4aR,8aR)-2-[2-(6-methylpyridin-2-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 707684
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCc1nc(ccc1)C)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)CCc1cccc(n1)C)O
• InChI: InChI=1S/C21H32N4O2/c1-17-5-4-6-19(22-17)7-12-23-13-8-21(27)9-14-25(16-18(21)15-23)20(26)24-10-2-3-11-24/h4-6,18,27H,2-3,7-16H2,1H3/t18-,21-/m1/s1
• InChIKey: ZHVDGCDNXAULAO-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[2-(6-methylpyridin-2-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[2-(6-methylpyridin-2-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[2-(6-methylpyridin-2-yl)ethyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8100822
• LogD (pH = 7.4): -1.015213
• Log P: 0.036057085
• 摩尔折射率: 105.7162 cm^3
• 极化性: 41.047592 Å^3
• 极化表面积: 59.91 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: -1.53
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3