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

• ChemBase编号: 587130
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1ccncc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-25-17-21-6-2-20(24-10-12-26-13-11-24)14-19(21)5-9-23(16-21)15-18-3-7-22-8-4-18/h3-4,7-8,19-20H,2,5-6,9-17H2,1H3/t19-,20-,21+/m1/s1
• InChIKey: HCXIHAFRDGWBNX-NJYVYQBISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyridin-4-ylmethyl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyridin-4-ylmethyl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)-2-(4-pyridinylmethyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.023266
• LogD (pH = 7.4): -0.71773183
• Log P: 1.4686234
• 摩尔折射率: 104.4006 cm^3
• 极化性: 41.14398 Å^3
• 极化表面积: 37.83 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: 0
• Log P: 0.56
• LOG S: 0.01
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5