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

• ChemBase编号: 536767
• 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(Cc2cscc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H22N4O2S2/c1-3-18-17(23)15-6-13(8-21(15)7-12-4-5-24-9-12)20-16(22)14-10-25-11(2)19-14/h4-5,9-10,13,15H,3,6-8H2,1-2H3,(H,18,23)(H,20,22)/t13-,15-/m0/s1
• InChIKey: DRNRFCCFIBHREX-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30769902
• LogD (pH = 7.4): 1.1190181
• Log P: 1.1505125
• 摩尔折射率: 98.9117 cm^3
• 极化性: 37.76672 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