N-[(3R,5S)-5-(ethylcarbamoyl)-1-[3-(ethylsulfanyl)propanoyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 404954
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncc[nH]2)C1)C(=O)CCSCC
• Canonical SMILES: CCSCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C16H25N5O3S/c1-3-17-15(23)12-9-11(20-16(24)14-18-6-7-19-14)10-21(12)13(22)5-8-25-4-2/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,17,23)(H,18,19)(H,20,24)/t11-,12+/m1/s1
• InChIKey: VJIANGGTYKOZSI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[3-(ethylsulfanyl)propanoyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[3-(ethylsulfanyl)propanoyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• 别名: (4R)-N-ethyl-1-[3-(ethylthio)propanoyl]-4-[(1H-imidazol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.860614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7273757
• LogD (pH = 7.4): -0.7264441
• Log P: -0.72496796
• 摩尔折射率: 96.4984 cm^3
• 极化性: 36.91733 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.14
• LOG S: -3.07
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 8