(2S,4R)-4-(3-chlorothiophene-2-amido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 435683
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CC=C(C)C)C(=O)NCC)c(ccs1)Cl
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H24ClN3O2S/c1-4-19-16(22)14-9-12(10-21(14)7-5-11(2)3)20-17(23)15-13(18)6-8-24-15/h5-6,8,12,14H,4,7,9-10H2,1-3H3,(H,19,22)(H,20,23)/t12-,14+/m1/s1
• InChIKey: MPBKBTHBJKNHQP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-chlorothiophene-2-amido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-chlorothiophene-2-amido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(3-chloro-2-thienyl)carbonyl]amino}-N-ethyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.07481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5466808
• LogD (pH = 7.4): 2.3272073
• Log P: 2.3560617
• 摩尔折射率: 98.7291 cm^3
• 极化性: 37.635265 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6