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

• ChemBase编号: 831510
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCc1n(ccn1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCc1nccn1C)O)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-21-12-8-20-17(21)5-9-22-10-6-19(25)7-11-23(14-16(19)13-22)18(24)15-3-2-4-15/h8,12,15-16,25H,2-7,9-11,13-14H2,1H3/t16-,19-/m1/s1
• InChIKey: XXLCHWMDWCKFSW-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3728898
• LogD (pH = 7.4): -1.2713466
• Log P: -0.07597923
• 摩尔折射率: 96.9714 cm^3
• 极化性: 37.626072 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.1
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4