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

• ChemBase编号: 407303
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(ncc(s1)CN(CC1CN(C(=O)C1)CC)C)N1CCOCC1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C16H26N4O2S/c1-3-19-11-13(8-15(19)21)10-18(2)12-14-9-17-16(23-14)20-4-6-22-7-5-20/h9,13H,3-8,10-12H2,1-2H3
• InChIKey: PJYWTGJJXKOVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1363056
• LogD (pH = 7.4): -0.39182672
• Log P: 0.7689709
• 摩尔折射率: 92.513 cm^3
• 极化性: 35.182247 Å^3
• 极化表面积: 48.91 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: -0.54
• LOG S: -2.52
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6