(3S,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 840491
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(n(nc1C)CC)C)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(C)nn(c1C)CC
• InChI: InChI=1S/C21H32N4O/c1-7-25-16(3)19(15(2)22-25)12-24-13-20(21(14-24)23(4)5)17-8-10-18(26-6)11-9-17/h8-11,20-21H,7,12-14H2,1-6H3/t20-,21+/m0/s1
• InChIKey: KNBRTPQRXYNCEI-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.74
• 极化表面积: 33.53 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1634027
• LogD (pH = 7.4): 0.29245427
• Log P: 2.4525447
• 摩尔折射率: 119.5542 cm^3
• 极化性: 41.517815 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6