ethyl (4aR,6R,8aS)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate

• ChemBase编号: 337057
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1n(ccn1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nccn1C)N1CCOCC1
• InChI: InChI=1S/C21H34N4O3/c1-3-28-20(26)21-6-4-18(25-10-12-27-13-11-25)14-17(21)5-8-24(16-21)15-19-22-7-9-23(19)2/h7,9,17-18H,3-6,8,10-16H2,1-2H3/t17-,18-,21-/m1/s1
• InChIKey: TXDFNODUILKCBE-DBXWQHBBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aR,6R,8aS)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate
• IUPAC传统名: ethyl (4aR,6R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline-8a-carboxylate
• 别名: ethyl (4aR*,6R*,8aS*)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -2.8634324
• LogD (pH = 7.4): 0.2864888
• Log P: 1.1967076
• 摩尔折射率: 108.445 cm^3
• 极化性: 42.541065 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.09
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6