N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 656697
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)N(CC)CC)C2)C2CC2)c(nc(s1)C)C
• Canonical SMILES: CCN(C(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1sc(nc1C)C)CC
• InChI: InChI=1S/C18H28N4O2S/c1-5-21(6-2)18(24)22-9-14(13-7-8-13)15(10-22)20-17(23)16-11(3)19-12(4)25-16/h13-15H,5-10H2,1-4H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: QMOAOZJSALGQDC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(diethylamino)carbonyl]pyrrolidin-3-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.043131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86148435
• LogD (pH = 7.4): 0.8615767
• Log P: 0.8615779
• 摩尔折射率: 98.6458 cm^3
• 极化性: 37.512074 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5