3-chloro-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 396466
• 分子式: C16H24ClN3O2S
• 平均质量: 357.89866
• 单一同位素质量: 357.1277757
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)NC)CCC)c(ccs1)Cl
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1sccc1Cl)CCC(=O)NC
• InChI: InChI=1S/C16H24ClN3O2S/c1-3-4-11-9-20(7-5-14(21)18-2)10-13(11)19-16(22)15-12(17)6-8-23-15/h6,8,11,13H,3-5,7,9-10H2,1-2H3,(H,18,21)(H,19,22)/t11-,13-/m0/s1
• InChIKey: MQGLIXCNKATOTJ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
• 别名: 3-chloro-N-{(3R*,4S*)-1-[3-(methylamino)-3-oxopropyl]-4-propyl-3-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0831785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7932024
• LogD (pH = 7.4): 0.9672031
• Log P: 2.031525
• 摩尔折射率: 93.4348 cm^3
• 极化性: 36.0508 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: 1.5
• LOG S: -3.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7