1-methyl-5-{[(6-methylhept-5-en-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 408142
• 分子式: C14H26N2O
• 平均质量: 238.36904
• 单一同位素质量: 238.20451346
• SMILES: N1(C(=O)CCC1CNC(CCC=C(C)C)C)C
• Canonical SMILES: CC(NCC1CCC(=O)N1C)CCC=C(C)C
• InChI: InChI=1S/C14H26N2O/c1-11(2)6-5-7-12(3)15-10-13-8-9-14(17)16(13)4/h6,12-13,15H,5,7-10H2,1-4H3
• InChIKey: DSRRORYIJTZYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[(6-methylhept-5-en-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-{[(6-methylhept-5-en-2-yl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[(1,5-dimethyl-4-hexen-1-yl)amino]methyl}-1-methyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3724579
• LogD (pH = 7.4): -0.73250073
• Log P: 1.8504814
• 摩尔折射率: 72.4422 cm^3
• 极化性: 28.287449 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6