4-cyclopropyl-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 482984
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)Cc1nc(sc1)C
• Canonical SMILES: O=C1CC(CN1Cc1csc(n1)C)(C)C1CC1
• InChI: InChI=1S/C13H18N2OS/c1-9-14-11(7-17-9)6-15-8-13(2,5-12(15)16)10-3-4-10/h7,10H,3-6,8H2,1-2H3
• InChIKey: YQBCAJHZINKCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-cyclopropyl-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-one
• 别名: 4-cyclopropyl-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2417227
• LogD (pH = 7.4): 1.2426925
• Log P: 1.2427049
• 摩尔折射率: 67.1112 cm^3
• 极化性: 26.20183 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.33
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3