(4aS,8aS)-4a-hydroxy-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 695830
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C)CC
• InChI: InChI=1S/C19H32N4O2/c1-4-16(5-2)23-17(12-14(3)21-23)20-18(24)22-11-10-19(25)9-7-6-8-15(19)13-22/h12,15-16,25H,4-11,13H2,1-3H3,(H,20,24)/t15-,19-/m0/s1
• InChIKey: MPQRSVJJLXGVIE-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.181996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.372535
• LogD (pH = 7.4): 2.3730297
• Log P: 2.3730369
• 摩尔折射率: 110.4564 cm^3
• 极化性: 37.946598 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4