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

• ChemBase编号: 862779
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3sccc3)C2)C(=O)NCC)c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)c1scnc1C
• InChI: InChI=1S/C17H22N4O2S2/c1-3-18-16(22)14-7-12(8-21(14)9-13-5-4-6-24-13)20-17(23)15-11(2)19-10-25-15/h4-6,10,12,14H,3,7-9H2,1-2H3,(H,18,22)(H,20,23)/t12-,14-/m0/s1
• InChIKey: ZFAXKRBKTFMSQM-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23066391
• LogD (pH = 7.4): 1.0091599
• Log P: 1.0378464
• 摩尔折射率: 99.0027 cm^3
• 极化性: 37.77154 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: -3.18
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6