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

• ChemBase编号: 581245
• 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)CC(=O)NC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(s1)Cl)CC(=O)NC
• InChI: InChI=1S/C15H22ClN3O2S/c1-3-4-10-7-19(9-14(20)17-2)8-11(10)18-15(21)12-5-6-13(16)22-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,20)(H,18,21)/t10-,11-/m0/s1
• InChIKey: KUOMVOXEPLBSQD-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
• 别名: 5-chloro-N-{(3R*,4S*)-1-[2-(methylamino)-2-oxoethyl]-4-propyl-3-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.696946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77117753
• LogD (pH = 7.4): 1.8875531
• Log P: 1.9605082
• 摩尔折射率: 87.8953 cm^3
• 极化性: 34.251648 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: 2.67
• LOG S: -3.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6