(2S,4S)-4-amino-1-(2-chloro-5-acetamidobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 817864
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: N1(C(=O)c2c(ccc(c2)NC(=O)C)Cl)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(ccc1Cl)NC(=O)C)N)CC
• InChI: InChI=1S/C18H25ClN4O3/c1-4-22(5-2)18(26)16-8-12(20)10-23(16)17(25)14-9-13(21-11(3)24)6-7-15(14)19/h6-7,9,12,16H,4-5,8,10,20H2,1-3H3,(H,21,24)/t12-,16-/m0/s1
• InChIKey: JQJPEZNBQQOBSX-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-chloro-5-acetamidobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-chloro-5-acetamidobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-[5-(acetylamino)-2-chlorobenzoyl]-4-amino-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.008562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6314635
• LogD (pH = 7.4): -1.4293973
• Log P: 0.30817637
• 摩尔折射率: 102.0567 cm^3
• 极化性: 38.560173 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.55
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5