2-amino-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 631421
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(c(nc(s1)N)C)C(=O)N[C@H]1C[C@H](N(C1)CC#CCC)C(=O)NCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1sc(nc1C)N
• InChI: InChI=1S/C17H25N5O2S/c1-4-6-7-8-22-10-12(9-13(22)15(23)19-5-2)21-16(24)14-11(3)20-17(18)25-14/h12-13H,4-5,8-10H2,1-3H3,(H2,18,20)(H,19,23)(H,21,24)/t12-,13-/m0/s1
• InChIKey: PUUMXASRQKCZOO-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.382911
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.35566524
• LogD (pH = 7.4): 0.75643545
• Log P: 0.76489776
• 摩尔折射率: 99.3559 cm^3
• 极化性: 36.91462 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.35
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7