ethyl (4aR,6R,8aS)-6-(morpholin-4-yl)-2-(1H-pyrrole-2-carbonyl)-decahydroisoquinoline-8a-carboxylate

• ChemBase编号: 462190
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: [C@@]12(CN(C(=O)c3[nH]ccc3)CC[C@@H]1C[C@H](N1CCOCC1)CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1ccc[nH]1)N1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-2-28-20(26)21-7-5-17(23-10-12-27-13-11-23)14-16(21)6-9-24(15-21)19(25)18-4-3-8-22-18/h3-4,8,16-17,22H,2,5-7,9-15H2,1H3/t16-,17-,21-/m1/s1
• InChIKey: TYNOPKDNGCNUKE-CBGDNZLLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99923104
• LogD (pH = 7.4): 0.7514554
• Log P: 1.374816
• 摩尔折射率: 106.2319 cm^3
• 极化性: 41.164722 Å^3
• 极化表面积: 74.87 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: 1
• Log P: -0.35
• LOG S: -3.05
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5