4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 740838
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-8-22-14-16(13-17(22)24)18(25)23-10-5-9-21(3)19(15-23)6-11-20(2)12-7-19/h4,16H,1,5-15H2,2-3H3
• InChIKey: RPCLOCCQTMYFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.3572993
• LogD (pH = 7.4): -2.6994448
• Log P: -0.7479678
• 摩尔折射率: 100.275 cm^3
• 极化性: 38.76715 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.64
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3