(4aR,6R,8aS)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 831912
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(nn(c1)C)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)Cc1cn(nc1C)C)N1CCOCC1
• InChI: InChI=1S/C21H36N4O2/c1-17-18(13-23(2)22-17)14-24-7-5-19-12-20(25-8-10-27-11-9-25)4-6-21(19,15-24)16-26-3/h13,19-20H,4-12,14-16H2,1-3H3/t19-,20-,21+/m1/s1
• InChIKey: WOELJGSODREAGX-NJYVYQBISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8a-(methoxymethyl)-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): -4.2350745
• LogD (pH = 7.4): -0.9171474
• Log P: 1.2455261
• 摩尔折射率: 120.0524 cm^3
• 极化性: 42.371128 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: 0.46
• LOG S: -1.33
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5