(4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 469924
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(c[nH]1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1[nH]cc(n1)C)O)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-14-10-20-17(21-14)13-22-8-6-19(25)7-9-23(12-16(19)11-22)18(24)15-4-2-3-5-15/h10,15-16,25H,2-9,11-13H2,1H3,(H,20,21)/t16-,19-/m1/s1
• InChIKey: KZZYZYSZKTVHBO-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3258057
• LogD (pH = 7.4): -0.07622422
• Log P: 0.0392708
• 摩尔折射率: 96.5678 cm^3
• 极化性: 37.70571 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.69
• LOG S: -2.32
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3