N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4,5-dimethylthiophene-2-carboxamide

• ChemBase编号: 483276
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(sc(c(c1)C)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)NC(=O)c1sc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C16H24N2O2S/c1-10-7-15(21-11(10)2)16(20)17-14-9-18(5-6-19)8-13(14)12-3-4-12/h7,12-14,19H,3-6,8-9H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: VRPXOCWROMPANW-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4370559
• LogD (pH = 7.4): 1.3359295
• Log P: 2.1436555
• 摩尔折射率: 85.6623 cm^3
• 极化性: 32.62831 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5