(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyridin-3-ylmethyl)-decahydroisoquinoline

• ChemBase编号: 674704
• 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)Cc1cnccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-25-17-21-6-4-20(24-9-11-26-12-10-24)13-19(21)5-8-23(16-21)15-18-3-2-7-22-14-18/h2-3,7,14,19-20H,4-6,8-13,15-17H2,1H3/t19-,20-,21+/m1/s1
• InChIKey: UMYUYCISCXKIDR-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-3-ylmethyl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyridin-3-ylmethyl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)-2-(3-pyridinylmethyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9712198
• LogD (pH = 7.4): -0.6282336
• Log P: 1.4686234
• 摩尔折射率: 104.4006 cm^3
• 极化性: 41.144238 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