(4aR,6R,8aS)-2-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 642465
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)c(nn(c1)C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1cn(nc1C)C)N1CCOCC1
• InChI: InChI=1S/C21H34N4O3/c1-16-19(13-23(2)22-16)20(26)25-7-5-17-12-18(24-8-10-28-11-9-24)4-6-21(17,14-25)15-27-3/h13,17-18H,4-12,14-15H2,1-3H3/t17-,18-,21+/m1/s1
• InChIKey: VEEZWQNGSHNFPW-OPYAIIAOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-(1,3-dimethylpyrazole-4-carbonyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9377797
• LogD (pH = 7.4): -0.16685422
• Log P: 0.6021217
• 摩尔折射率: 120.3815 cm^3
• 极化性: 41.8671 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.99
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4