4-{[({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one

• ChemBase编号: 591030
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: N1(C(=O)CC(C1)CN(Cc1scc(c1)CN(C)C)C)C
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)CC1CC(=O)N(C1)C
• InChI: InChI=1S/C15H25N3OS/c1-16(2)7-13-5-14(20-11-13)10-17(3)8-12-6-15(19)18(4)9-12/h5,11-12H,6-10H2,1-4H3
• InChIKey: DXNWEAPOALUYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-{[({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one
• 别名: 4-{[({4-[(dimethylamino)methyl]-2-thienyl}methyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.947387
• LogD (pH = 7.4): -1.6463283
• Log P: 0.90141547
• 摩尔折射率: 85.2281 cm^3
• 极化性: 32.762516 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.06
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6