N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methoxypropanoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 846977
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nc(sc2)C)C1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H24N4O4S/c1-4-17-16(23)13-7-11(8-20(13)14(21)5-6-24-3)19-15(22)12-9-25-10(2)18-12/h9,11,13H,4-8H2,1-3H3,(H,17,23)(H,19,22)/t11-,13+/m1/s1
• InChIKey: RWHBZSXPLGNNMK-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.44007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0646201
• LogD (pH = 7.4): -1.0646172
• Log P: -1.064617
• 摩尔折射率: 92.6173 cm^3
• 极化性: 35.509087 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.14
• LOG S: -2.22
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7