(4aR,8aR)-2-cyclopentanecarbonyl-7-[(2-methoxypyridin-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 765010
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(nccc1)OC)O
• Canonical SMILES: COc1ncccc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C21H31N3O3/c1-27-19-17(7-4-10-22-19)13-23-11-8-21(26)9-12-24(15-18(21)14-23)20(25)16-5-2-3-6-16/h4,7,10,16,18,26H,2-3,5-6,8-9,11-15H2,1H3/t18-,21-/m1/s1
• InChIKey: WWDKYMBCPHDHEW-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(2-methoxypyridin-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(2-methoxypyridin-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(2-methoxypyridin-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9207373
• LogD (pH = 7.4): 0.75589645
• Log P: 1.172318
• 摩尔折射率: 104.3143 cm^3
• 极化性: 40.745037 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4