ethyl (4aR,6R,8aS)-2-(2-methylpyridin-4-yl)-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate

• ChemBase编号: 580274
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: [C@@]12(CN(c3cc(ncc3)C)CC[C@@H]1C[C@H](N1CCOCC1)CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccnc(c1)C)N1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c1-3-28-21(26)22-7-4-19(24-10-12-27-13-11-24)15-18(22)6-9-25(16-22)20-5-8-23-17(2)14-20/h5,8,14,18-19H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19-,22-/m1/s1
• InChIKey: HCEUSWDCOGOSHR-WOIUINJBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aR,6R,8aS)-2-(2-methylpyridin-4-yl)-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate
• IUPAC传统名: ethyl (4aR,6R,8aS)-2-(2-methylpyridin-4-yl)-6-(morpholin-4-yl)-octahydroisoquinoline-8a-carboxylate
• 别名: ethyl (4aR*,6R*,8aS*)-2-(2-methyl-4-pyridinyl)-6-(4-morpholinyl)octahydro-8a(1H)-isoquinolinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7235407
• LogD (pH = 7.4): 0.2077721
• Log P: 2.09868
• 摩尔折射率: 109.587 cm^3
• 极化性: 42.594017 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.95
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5