N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 424425
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2noc(c2)C)C1)Cc1c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1scnc1C)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-18-17(24)14-6-12(20-16(23)13-5-10(2)25-21-13)7-22(14)8-15-11(3)19-9-26-15/h5,9,12,14H,4,6-8H2,1-3H3,(H,18,24)(H,20,23)/t12-,14-/m0/s1
• InChIKey: PPGVIKLKPAEZDE-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5288925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6125854
• LogD (pH = 7.4): 0.054232914
• Log P: 0.0749221
• 摩尔折射率: 98.3325 cm^3
• 极化性: 36.9047 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -2.02
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6