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

• ChemBase编号: 826137
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: [C@@]12(CN(C(=O)c3nn(cc3)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)C(=O)c1ccn(n1)C)N1CCOCC1
• InChI: InChI=1S/C21H32N4O4/c1-3-29-20(27)21-7-4-17(24-10-12-28-13-11-24)14-16(21)5-9-25(15-21)19(26)18-6-8-23(2)22-18/h6,8,16-17H,3-5,7,9-15H2,1-2H3/t16-,17-,21-/m1/s1
• InChIKey: KALUPQHRBGAFMU-CBGDNZLLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aR,6R,8aS)-2-(1-methyl-1H-pyrazole-3-carbonyl)-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate
• IUPAC传统名: ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-(morpholin-4-yl)-octahydroisoquinoline-8a-carboxylate
• 别名: ethyl (4aR*,6R*,8aS*)-2-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -1.1854072
• LogD (pH = 7.4): 0.56528074
• Log P: 1.1886411
• 摩尔折射率: 120.127 cm^3
• 极化性: 42.053825 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.8
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5