1-cyclopentyl-4-({methyl[(4-oxo-4H-chromen-3-yl)methyl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 758451
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(Cc1coc2c(c1=O)cccc2)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H26N2O3/c1-22(11-15-10-20(24)23(12-15)17-6-2-3-7-17)13-16-14-26-19-9-5-4-8-18(19)21(16)25/h4-5,8-9,14-15,17H,2-3,6-7,10-13H2,1H3
• InChIKey: DCSQFJJWNDPYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({methyl[(4-oxo-4H-chromen-3-yl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({methyl[(4-oxochromen-3-yl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-({methyl[(4-oxo-4H-chromen-3-yl)methyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32813993
• LogD (pH = 7.4): 1.4097327
• Log P: 1.980203
• 摩尔折射率: 100.7547 cm^3
• 极化性: 38.984997 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.78
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5