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

• ChemBase编号: 708626
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN4/c1-17-7-9-19(10-8-17)22-15-27(16-23(22)26(2)3)13-18-12-25-28(14-18)21-6-4-5-20(24)11-21/h4-12,14,22-23H,13,15-16H2,1-3H3/t22-,23+/m0/s1
• InChIKey: ZXTORLGDVBJTOM-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6785388
• LogD (pH = 7.4): 2.1757333
• Log P: 4.2365584
• 摩尔折射率: 113.3171 cm^3
• 极化性: 43.56572 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.84
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5