(4aR,8aR)-2-cyclopentanecarbonyl-7-(1H-imidazol-2-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 771556
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1ncc[nH]1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ncc[nH]1)O)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17(14-3-1-2-4-14)22-10-6-18(24)5-9-21(11-15(18)12-22)13-16-19-7-8-20-16/h7-8,14-15,24H,1-6,9-13H2,(H,19,20)/t15-,18-/m1/s1
• InChIKey: RMZCMBYHULTVFN-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.611173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.295314
• LogD (pH = 7.4): -0.19399571
• Log P: -0.09209937
• 摩尔折射率: 91.9763 cm^3
• 极化性: 35.942474 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: 0.23
• LOG S: -3.13
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3