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

• ChemBase编号: 842778
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(Cc2sccc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H22N4O2S2/c1-3-18-17(23)15-7-12(8-21(15)9-13-5-4-6-24-13)20-16(22)14-10-25-11(2)19-14/h4-6,10,12,15H,3,7-9H2,1-2H3,(H,18,23)(H,20,22)/t12-,15+/m1/s1
• InChIKey: HLTUEUDRLVRTQE-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23508269
• LogD (pH = 7.4): 1.2304969
• Log P: 1.282952
• 摩尔折射率: 98.6958 cm^3
• 极化性: 37.769257 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.35
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6