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

• ChemBase编号: 366632
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(nc(sc1)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-18-17(23)15-8-12(9-21(15)13-4-6-24-7-5-13)20-16(22)14-10-25-11(2)19-14/h10,12-13,15H,3-9H2,1-2H3,(H,18,23)(H,20,22)/t12-,15-/m0/s1
• InChIKey: VAYMKZLFXRKIRB-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)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-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.498966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1835952
• LogD (pH = 7.4): -0.6434068
• Log P: -0.3932165
• 摩尔折射率: 95.6688 cm^3
• 极化性: 36.86164 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.46
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5