N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 860932
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1(C(=O)c2sc(nc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(s1)C)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H21N5O3S/c1-3-18-16(24)13-7-11(21-15(23)12-5-4-6-19-12)9-22(13)17(25)14-8-20-10(2)26-14/h4-6,8,11,13,19H,3,7,9H2,1-2H3,(H,18,24)(H,21,23)/t11-,13-/m0/s1
• InChIKey: NLJBCGHXLICNCB-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -1.37
• LOG S: -2.08
• 极化表面积: 107.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.745464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.52697873
• LogD (pH = 7.4): -0.5268612
• Log P: -0.52685946
• 摩尔折射率: 96.9274 cm^3
• 极化性: 36.3571 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5