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

• ChemBase编号: 554352
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@H](CN(C1)C1CCOCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1csc(n1)C)C1CCOCC1)C
• InChI: InChI=1S/C17H27N3O2S/c1-11(2)14-8-20(13-4-6-22-7-5-13)9-15(14)19-17(21)16-10-23-12(3)18-16/h10-11,13-15H,4-9H2,1-3H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: YPVMRXKQDDWRAS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.741139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9570178
• LogD (pH = 7.4): -0.50318044
• Log P: 1.3542138
• 摩尔折射率: 91.9374 cm^3
• 极化性: 35.59454 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4