1-(2-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 644622
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: O=C1CC(CN1CC(=O)N1CCCN(C2(C1)CCNCC2)C)c1ccccc1
• InChI: InChI=1S/C22H32N4O2/c1-24-12-5-13-25(17-22(24)8-10-23-11-9-22)21(28)16-26-15-19(14-20(26)27)18-6-3-2-4-7-18/h2-4,6-7,19,23H,5,8-17H2,1H3
• InChIKey: GPPPBUJNNHFMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-[2-(7-methyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.459352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.217584
• LogD (pH = 7.4): -2.9702027
• Log P: -0.26415738
• 摩尔折射率: 110.3829 cm^3
• 极化性: 43.07592 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.8
• LOG S: -3.54
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3