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

• ChemBase编号: 535034
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc[nH]c1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c[nH]cn1)O)C1CCC1
• InChI: InChI=1S/C17H26N4O2/c22-16(13-2-1-3-13)21-7-5-17(23)4-6-20(9-14(17)10-21)11-15-8-18-12-19-15/h8,12-14,23H,1-7,9-11H2,(H,18,19)/t14-,17-/m1/s1
• InChIKey: WFLILCYQRDDERQ-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.894493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1302924
• LogD (pH = 7.4): -0.76285255
• Log P: -0.5283626
• 摩尔折射率: 87.5261 cm^3
• 极化性: 34.10413 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: -0.84
• LOG S: -2.12
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3