(3S,4R)-3-(dimethylamino)-N-(3-fluorophenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 393841
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)Nc2cc(F)ccc2)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)Nc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O/c1-14-7-9-15(10-8-14)18-12-24(13-19(18)23(2)3)20(25)22-17-6-4-5-16(21)11-17/h4-11,18-19H,12-13H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: ZCRFLUKTZQTKQS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-(3-fluorophenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N-(3-fluorophenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N-(3-fluorophenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.864051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6520766
• LogD (pH = 7.4): 2.3957264
• Log P: 3.56086
• 摩尔折射率: 99.7458 cm^3
• 极化性: 37.354813 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.16
• LOG S: -4.39
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3