(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 785363
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(ccn1)C)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nccn1C)N1CCOCC1
• InChI: InChI=1S/C20H34N4O2/c1-22-8-6-21-19(22)14-23-7-4-17-13-18(24-9-11-26-12-10-24)3-5-20(17,15-23)16-25-2/h6,8,17-18H,3-5,7,9-16H2,1-2H3/t17-,18-,20+/m1/s1
• InChIKey: PXDHKIMKWUUMJK-GGPKGHCWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylimidazol-2-yl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5846388
• LogD (pH = 7.4): -0.31080863
• Log P: 0.8646683
• 摩尔折射率: 103.736 cm^3
• 极化性: 40.617672 Å^3
• 极化表面积: 42.76 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: 0.42
• LOG S: -1.19
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5