(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 739702
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(Cn2nccc2)cc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C24H30N4/c1-19-5-11-22(12-6-19)23-17-27(18-24(23)26(2)3)15-20-7-9-21(10-8-20)16-28-14-4-13-25-28/h4-14,23-24H,15-18H2,1-3H3/t23-,24+/m0/s1
• InChIKey: PMAXVCVOILOKEF-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.416835
• LogD (pH = 7.4): 1.6642623
• Log P: 4.1603713
• 摩尔折射率: 128.255 cm^3
• 极化性: 45.042374 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.48
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6