(3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 696764
• 分子式: C20H22ClFN2O
• 平均质量: 360.8528832
• 单一同位素质量: 360.14046923
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H22ClFN2O/c1-13-4-6-14(7-5-13)16-11-24(12-19(16)23(2)3)20(25)15-8-9-18(22)17(21)10-15/h4-10,16,19H,11-12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: SPMUQSDOJCCKQE-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2014366
• LogD (pH = 7.4): 2.9448004
• Log P: 4.11138
• 摩尔折射率: 100.0893 cm^3
• 极化性: 37.915703 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3