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

• ChemBase编号: 766914
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(sc(c(c1)C)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1C[C@@H]([C@H](C1)NC(=O)c1sc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C17H25N3O2S/c1-10-7-15(23-11(10)2)17(22)19-14-9-20(6-5-16(18)21)8-13(14)12-3-4-12/h7,12-14H,3-6,8-9H2,1-2H3,(H2,18,21)(H,19,22)/t13-,14+/m1/s1
• InChIKey: YPDLBWQMSRCXDY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5-dimethylthiophene-2-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-amino-3-oxopropyl)-4-cyclopropyl-3-pyrrolidinyl]-4,5-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.812336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2279174
• LogD (pH = 7.4): 0.49824157
• Log P: 1.741811
• 摩尔折射率: 91.9762 cm^3
• 极化性: 35.069683 Å^3
• 极化表面积: 75.43 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: 0.83
• LOG S: -2.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6