N-methyl-5-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 382905
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C1(C(=O)N(Cc2nc(sc2)C(C)C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)18-21-16(12-26-18)11-22(3)19(25)15-8-17(24)23(10-15)9-14-4-6-20-7-5-14/h4-7,12-13,15H,8-11H2,1-3H3
• InChIKey: OLGQYNJAQNEKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89105535
• LogD (pH = 7.4): 0.9996265
• Log P: 1.0012536
• 摩尔折射率: 100.2527 cm^3
• 极化性: 38.684982 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.71
• LOG S: -2.08
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6