(2S,4S)-4-[2-(3-chloro-2,6-difluorophenyl)acetamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 650389
• 分子式: C16H20ClF2N3O2
• 平均质量: 359.7987064
• 单一同位素质量: 359.12121102
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(c(ccc1F)Cl)F)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C16H20ClF2N3O2/c1-3-20-16(24)13-6-9(8-22(13)2)21-14(23)7-10-12(18)5-4-11(17)15(10)19/h4-5,9,13H,3,6-8H2,1-2H3,(H,20,24)(H,21,23)/t9-,13-/m0/s1
• InChIKey: MZHCJOWTTAHMJB-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(3-chloro-2,6-difluorophenyl)acetamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(3-chloro-2,6-difluorophenyl)acetamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(3-chloro-2,6-difluorophenyl)acetyl]amino}-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.702235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.06069056
• LogD (pH = 7.4): 1.2566391
• Log P: 1.3475035
• 摩尔折射率: 87.2052 cm^3
• 极化性: 33.350693 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5