1-cyclopentyl-4-({[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 459775
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(sc(nc1C)C)CN(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(Cc1sc(nc1C)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H27N3OS/c1-12-16(22-13(2)18-12)11-19(3)9-14-8-17(21)20(10-14)15-6-4-5-7-15/h14-15H,4-11H2,1-3H3
• InChIKey: MFLSJCBCBNGUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[(2,4-dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6637307
• LogD (pH = 7.4): -0.0022669486
• Log P: 1.4475063
• 摩尔折射率: 90.2334 cm^3
• 极化性: 34.999104 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.22
• LOG S: -3.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5