N-[(3R,4S)-1-(2-carbamoylethyl)-4-propylpyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide

• ChemBase编号: 825534
• 分子式: C15H22ClN3O2S
• 平均质量: 343.87208
• 单一同位素质量: 343.11212564
• SMILES: c1(sc(cc1)Cl)C(=O)N[C@@H]1[C@H](CN(C1)CCC(=O)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(s1)Cl)CCC(=O)N
• InChI: InChI=1S/C15H22ClN3O2S/c1-2-3-10-8-19(7-6-14(17)20)9-11(10)18-15(21)12-4-5-13(16)22-12/h4-5,10-11H,2-3,6-9H2,1H3,(H2,17,20)(H,18,21)/t10-,11-/m0/s1
• InChIKey: IZMBWHMFUIJOLE-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-propylpyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-propylpyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-amino-3-oxopropyl)-4-propyl-3-pyrrolidinyl]-5-chloro-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.727458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7676415
• LogD (pH = 7.4): 1.0024508
• Log P: 1.9738449
• 摩尔折射率: 87.698 cm^3
• 极化性: 34.251648 Å^3
• 极化表面积: 75.43 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: 1.5
• LOG S: -2.99
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7