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

• ChemBase编号: 689884
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: N1(C(=O)c2cocc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2nc(sc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccoc1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-3-18-16(23)14-6-12(20-15(22)13-9-26-10(2)19-13)7-21(14)17(24)11-4-5-25-8-11/h4-5,8-9,12,14H,3,6-7H2,1-2H3,(H,18,23)(H,20,22)/t12-,14+/m1/s1
• InChIKey: IZXPEVJKJDUFCB-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13309133
• LogD (pH = 7.4): -0.13308841
• Log P: -0.1330883
• 摩尔折射率: 94.6484 cm^3
• 极化性: 35.56014 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.4
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5