(2S,4S)-4-[1-(4-chlorophenyl)cyclopropaneamido]-N-ethyl-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 365391
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C1(C(=O)N[C@H]2C[C@H](N(C2)CC=C)C(=O)NCC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-11-24-13-16(12-17(24)18(25)22-4-2)23-19(26)20(9-10-20)14-5-7-15(21)8-6-14/h3,5-8,16-17H,1,4,9-13H2,2H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
• InChIKey: UHPHCBQADYLIPA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[1-(4-chlorophenyl)cyclopropaneamido]-N-ethyl-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[1-(4-chlorophenyl)cyclopropaneamido]-N-ethyl-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-allyl-4-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.755302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5222386
• LogD (pH = 7.4): 2.3915608
• Log P: 2.4286242
• 摩尔折射率: 103.2084 cm^3
• 极化性: 40.219334 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7