(3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 560514
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C23H34N4O/c1-26(2)22-16-27(15-21(22)17-9-11-20(28-3)12-10-17)14-19-13-24-25-23(19)18-7-5-4-6-8-18/h9-13,18,21-22H,4-8,14-16H2,1-3H3,(H,24,25)/t21-,22+/m0/s1
• InChIKey: QPLJYEWIVBYMJC-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.783401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3333168
• LogD (pH = 7.4): 1.838126
• Log P: 3.8860016
• 摩尔折射率: 115.6421 cm^3
• 极化性: 44.63467 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.97
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6