(4aR,8aR)-2-cyclopentanecarbonyl-7-{[3-(2-hydroxyethoxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 472905
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(OCCO)ccc1)O
• Canonical SMILES: OCCOc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C23H34N2O4/c26-12-13-29-21-7-3-4-18(14-21)15-24-10-8-23(28)9-11-25(17-20(23)16-24)22(27)19-5-1-2-6-19/h3-4,7,14,19-20,26,28H,1-2,5-6,8-13,15-17H2/t20-,23-/m1/s1
• InChIKey: SNJNRENHFPWZAG-NFBKMPQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5995271
• LogD (pH = 7.4): 0.1729404
• Log P: 1.105431
• 摩尔折射率: 112.45 cm^3
• 极化性: 44.09962 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -3.03
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6