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

• ChemBase编号: 533718
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3nc(no3)C)C2)C(=O)NCC)c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)C)NC(=O)c1scnc1C
• InChI: InChI=1S/C16H22N6O3S/c1-4-17-15(23)12-5-11(20-16(24)14-9(2)18-8-26-14)6-22(12)7-13-19-10(3)21-25-13/h8,11-12H,4-7H2,1-3H3,(H,17,23)(H,20,24)/t11-,12-/m0/s1
• InChIKey: IMRYDTGVQAANMW-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44204712
• LogD (pH = 7.4): -0.40724578
• Log P: -0.40678322
• 摩尔折射率: 96.6803 cm^3
• 极化性: 36.08915 Å^3
• 极化表面积: 113.25 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: 7
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.24
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 6