(3S,4R)-1-(4-fluoro-3-methylbenzoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 735790
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)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)C)F
• InChI: InChI=1S/C21H25FN2O/c1-14-5-7-16(8-6-14)18-12-24(13-20(18)23(3)4)21(25)17-9-10-19(22)15(2)11-17/h5-11,18,20H,12-13H2,1-4H3/t18-,20+/m0/s1
• InChIKey: FINRPRWPSFRJDH-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1108133
• LogD (pH = 7.4): 2.8541772
• Log P: 4.0207567
• 摩尔折射率: 100.3257 cm^3
• 极化性: 37.777733 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: 2.97
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3