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

• ChemBase编号: 691754
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(c2nccc(c2)C)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(c1)C)N1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-4-7-22-20(13-17)24-8-5-18-14-19(23-9-11-26-12-10-23)3-6-21(18,15-24)16-25-2/h4,7,13,18-19H,3,5-6,8-12,14-16H2,1-2H3/t18-,19-,21+/m1/s1
• InChIKey: SDYRKYXYHBVPMH-SBHAEUEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0965283
• LogD (pH = 7.4): 1.760352
• Log P: 2.7431495
• 摩尔折射率: 105.6412 cm^3
• 极化性: 40.68023 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.27
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4