N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 742777
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: N1(C(=O)c2cscc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2[nH]c(=O)[nH]c2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccsc1)NC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H19N5O4S/c1-2-17-14(23)12-5-10(19-13(22)11-6-18-16(25)20-11)7-21(12)15(24)9-3-4-26-8-9/h3-4,6,8,10,12H,2,5,7H2,1H3,(H,17,23)(H,19,22)(H2,18,20,25)/t10-,12+/m1/s1
• InChIKey: IZEDPYHULWEHKO-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: (4R)-N-ethyl-4-{[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]amino}-1-(3-thienylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.12973
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.0317717
• LogD (pH = 7.4): -1.0390868
• Log P: -1.0316771
• 摩尔折射率: 94.2994 cm^3
• 极化性: 35.345196 Å^3
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.71
• LOG S: -2.65
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5