(3S,4R)-N-(2,4-difluorophenyl)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 692769
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: N1(C(=O)Nc2c(cc(cc2)F)F)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H23F2N3O/c1-10(2)12-8-21(9-15(12)20(3)4)16(22)19-14-6-5-11(17)7-13(14)18/h5-7,10,12,15H,8-9H2,1-4H3,(H,19,22)/t12-,15+/m0/s1
• InChIKey: OADLUBSYMXRSPA-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(2,4-difluorophenyl)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(2,4-difluorophenyl)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(2,4-difluorophenyl)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5243635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4449283
• LogD (pH = 7.4): 1.1162716
• Log P: 2.7879243
• 摩尔折射率: 83.9756 cm^3
• 极化性: 31.242203 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: 2.08
• LOG S: -3.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3