(4aR,6R,8aS)-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 357849
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(n(nc(c1)C)C)C(=O)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1cc(nn1C)C)N1CCOCC1
• InChI: InChI=1S/C21H34N4O3/c1-16-12-19(23(2)22-16)20(26)25-7-5-17-13-18(24-8-10-28-11-9-24)4-6-21(17,14-25)15-27-3/h12,17-18H,4-11,13-15H2,1-3H3/t17-,18-,21+/m1/s1
• InChIKey: XYDNBVUULOVTKA-OPYAIIAOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-(2,5-dimethylpyrazole-3-carbonyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(1,3-dimethyl-1H-pyrazol-5-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): -2.0177543
• LogD (pH = 7.4): -0.24685279
• Log P: 0.5221228
• 摩尔折射率: 120.259 cm^3
• 极化性: 41.868534 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: -1.05
• LOG S: -2.46
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4