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

• ChemBase编号: 724560
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C2CCC2)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)C1CCC1
• InChI: InChI=1S/C18H28N4O2/c1-13-9-19-16(20-13)12-21-7-5-18(24)6-8-22(11-15(18)10-21)17(23)14-3-2-4-14/h9,14-15,24H,2-8,10-12H2,1H3,(H,19,20)/t15-,18-/m1/s1
• InChIKey: WCZUZRSFJFPIQZ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-1H-imidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-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): -1.7703738
• LogD (pH = 7.4): -0.5207929
• Log P: -0.40529788
• 摩尔折射率: 91.9668 cm^3
• 极化性: 35.867584 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: 0.12
• LOG S: -3.04
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3