N-[(3R,5S)-1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 588178
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(c(nc(s1)C)C)C(=O)N[C@@H]1C[C@H](N(C1)CCOC)C(=O)NC
• Canonical SMILES: COCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C15H24N4O3S/c1-9-13(23-10(2)17-9)15(21)18-11-7-12(14(20)16-3)19(8-11)5-6-22-4/h11-12H,5-8H2,1-4H3,(H,16,20)(H,18,21)/t11-,12+/m1/s1
• InChIKey: NLJIFUYRYNAGQQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: (4R)-4-{[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]amino}-1-(2-methoxyethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.999892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6015131
• LogD (pH = 7.4): -0.9029614
• Log P: -0.8802268
• 摩尔折射率: 88.2358 cm^3
• 极化性: 33.841217 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.86
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6