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

• ChemBase编号: 729127
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1sccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cccs1)N1CCOCC1
• InChI: InChI=1S/C21H32N2O3S/c1-2-26-20(24)21-7-5-18(23-9-11-25-12-10-23)14-17(21)6-8-22(16-21)15-19-4-3-13-27-19/h3-4,13,17-18H,2,5-12,14-16H2,1H3/t17-,18-,21-/m1/s1
• InChIKey: RGVOYUVGCTVBJH-DBXWQHBBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.13
• 极化表面积: 42.01 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4839013
• LogD (pH = 7.4): 0.6812511
• Log P: 2.9312165
• 摩尔折射率: 108.1564 cm^3
• 极化性: 42.61521 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6