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

• ChemBase编号: 609714
• 分子式: C16H21ClFN3O3
• 平均质量: 357.8076432
• 单一同位素质量: 357.12554745
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COc1cc(c(cc1)F)Cl)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H21ClFN3O3/c1-3-19-16(23)14-6-10(8-21(14)2)20-15(22)9-24-11-4-5-13(18)12(17)7-11/h4-5,7,10,14H,3,6,8-9H2,1-2H3,(H,19,23)(H,20,22)/t10-,14-/m0/s1
• InChIKey: KJYNBJUNBPJBCN-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36716235
• LogD (pH = 7.4): 0.80285597
• Log P: 0.88736534
• 摩尔折射率: 88.229 cm^3
• 极化性: 34.317417 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6