(2S,4S)-4-amino-1-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 477600
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(=O)NCCc1ccc(cc1)Cl)N
• InChI: InChI=1S/C17H25ClN4O2/c1-2-20-17(24)15-9-14(19)10-22(15)11-16(23)21-8-7-12-3-5-13(18)6-4-12/h3-6,14-15H,2,7-11,19H2,1H3,(H,20,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: IBMOZGSAFOXHDY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(2-{[2-(4-chlorophenyl)ethyl]amino}-2-oxoethyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.831254
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6190107
• LogD (pH = 7.4): -1.3424569
• Log P: 0.3167643
• 摩尔折射率: 94.7778 cm^3
• 极化性: 37.203632 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.88
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7