N-[(3R,4S)-1-benzoyl-4-cyclopropylpyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 741587
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]([C@@H](NC(=O)c2nc(sc2)NC)C1)C1CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-20-19-22-16(11-26-19)17(24)21-15-10-23(9-14(15)12-7-8-12)18(25)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-10H2,1H3,(H,20,22)(H,21,24)/t14-,15+/m1/s1
• InChIKey: SGQHLHHPBVDDLV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-benzoyl-4-cyclopropylpyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-benzoyl-4-cyclopropylpyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[(3R*,4S*)-1-benzoyl-4-cyclopropylpyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.782731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0443258
• LogD (pH = 7.4): 2.044334
• Log P: 2.044334
• 摩尔折射率: 101.8278 cm^3
• 极化性: 37.82589 Å^3
• 极化表面积: 74.33 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: 0.4
• LOG S: -2.24
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5