(4aS,8aS)-2-cyclopentanecarbonyl-7-(pyridine-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 414387
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccncc2)C[C@H]2[C@](CCN(C(=O)C3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccncc1)O)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(15-3-1-2-4-15)22-11-7-20(26)8-12-23(14-17(20)13-22)19(25)16-5-9-21-10-6-16/h5-6,9-10,15,17,26H,1-4,7-8,11-14H2/t17-,20-/m0/s1
• InChIKey: URMTYUQBUFNPAO-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(pyridine-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(pyridine-4-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-isonicotinoyloctahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.089259885
• LogD (pH = 7.4): 0.09209114
• Log P: 0.092127435
• 摩尔折射率: 97.8667 cm^3
• 极化性: 37.710243 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.05
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2