3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2H-chromen-2-one

• ChemBase编号: 500384
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H27N3O3/c1-22-12-8-21(9-13-22)15-24(11-5-10-23(21)2)19(25)17-14-16-6-3-4-7-18(16)27-20(17)26/h3-4,6-7,14H,5,8-13,15H2,1-2H3
• InChIKey: VUOATQXGHAPHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2H-chromen-2-one
• IUPAC传统名: 3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}chromen-2-one
• 别名: 3-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.794763
• LogD (pH = 7.4): -1.1477875
• Log P: 0.86866635
• 摩尔折射率: 105.4947 cm^3
• 极化性: 40.600086 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 1