(3S,4R)-N-(3,4-difluorophenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide

• ChemBase编号: 565193
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)F)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H23F2N3O/c1-4-5-11-9-21(10-15(11)20(2)3)16(22)19-12-6-7-13(17)14(18)8-12/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,19,22)/t11-,15-/m1/s1
• InChIKey: VUMAIYWMSDOLPS-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(3,4-difluorophenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(3,4-difluorophenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(3,4-difluorophenyl)-3-(dimethylamino)-4-propyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.147716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2802003
• LogD (pH = 7.4): 1.2887253
• Log P: 2.945474
• 摩尔折射率: 84.028 cm^3
• 极化性: 31.23938 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4