6,7-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 765845
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=c1cc(CN2CCC[C@H]2CN2CCCC2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C21H28N2O2/c1-15-10-19-17(12-21(24)25-20(19)11-16(15)2)13-23-9-5-6-18(23)14-22-7-3-4-8-22/h10-12,18H,3-9,13-14H2,1-2H3/t18-/m0/s1
• InChIKey: GVSDJSTYTKFMMG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}chromen-2-one
• 别名: 6,7-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24675174
• LogD (pH = 7.4): 0.9100883
• Log P: 3.427579
• 摩尔折射率: 102.1858 cm^3
• 极化性: 39.2447 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.73
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4