1-[(4aR,8aR)-4a-hydroxy-7-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 606985
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1n[nH]c(c1)CC(C)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1n[nH]c(c1)CC(C)C)O
• InChI: InChI=1S/C19H32N4O3/c1-14(2)8-16-9-17(21-20-16)12-22-6-4-19(25)5-7-23(11-15(19)10-22)18(24)13-26-3/h9,14-15,25H,4-8,10-13H2,1-3H3,(H,20,21)/t15-,19-/m1/s1
• InChIKey: TUCFMAWENPPWMD-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.070249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6500475
• LogD (pH = 7.4): -0.22487716
• Log P: -0.05052353
• 摩尔折射率: 101.5352 cm^3
• 极化性: 39.12779 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6