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

• ChemBase编号: 458362
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: [C@@]12(CN(c3nccnc3)CC[C@@H]1C[C@H](N1CCOCC1)CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)c1cnccn1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-27-19(25)20-5-3-17(23-9-11-26-12-10-23)13-16(20)4-8-24(15-20)18-14-21-6-7-22-18/h6-7,14,16-17H,2-5,8-13,15H2,1H3/t16-,17-,20-/m1/s1
• InChIKey: QHDIYIJVNXAIBU-MBOZVWFJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.029975
• LogD (pH = 7.4): 0.720781
• Log P: 1.3440949
• 摩尔折射率: 103.1521 cm^3
• 极化性: 39.95615 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.03
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5