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

• ChemBase编号: 827238
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c1-2-28-21(26)22-8-6-20(25-11-13-27-14-12-25)15-18(22)7-10-24(17-22)16-19-5-3-4-9-23-19/h3-5,9,18,20H,2,6-8,10-17H2,1H3/t18-,20-,22-/m1/s1
• InChIKey: MMKZRVJKYAMBOZ-SYYKKAFVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aR,6R,8aS)-6-(morpholin-4-yl)-2-(pyridin-2-ylmethyl)-decahydroisoquinoline-8a-carboxylate
• IUPAC传统名: ethyl (4aR,6R,8aS)-6-(morpholin-4-yl)-2-(pyridin-2-ylmethyl)-octahydroisoquinoline-8a-carboxylate
• 别名: ethyl (4aR*,6R*,8aS*)-6-(4-morpholinyl)-2-(2-pyridinylmethyl)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): -2.614598
• LogD (pH = 7.4): 0.7633332
• Log P: 1.8821346
• 摩尔折射率: 108.5874 cm^3
• 极化性: 43.057846 Å^3
• 极化表面积: 54.9 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: 1.26
• LOG S: -0.79
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6