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

• ChemBase编号: 574921
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCCc1cnccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCCc1cccnc1)O)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c26-21(19-7-1-2-8-19)25-14-10-22(27)9-13-24(16-20(22)17-25)12-4-6-18-5-3-11-23-15-18/h3,5,11,15,19-20,27H,1-2,4,6-10,12-14,16-17H2/t20-,22-/m1/s1
• InChIKey: HVXVAPGTGUUQHN-IFMALSPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8338525
• LogD (pH = 7.4): -0.052426044
• Log P: 1.4687617
• 摩尔折射率: 106.8936 cm^3
• 极化性: 41.82698 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.05
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5