1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 772532
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CN1CCCC1=O)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-23-15-19(18-6-3-2-4-7-18)14-22(17-23)9-12-24(13-10-22)21(27)16-25-11-5-8-20(25)26/h2-4,6-7,19H,5,8-17H2,1H3
• InChIKey: KXSLJWOYBHZCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-[2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.47892
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.250529
• LogD (pH = 7.4): -0.8690907
• Log P: 1.0976799
• 摩尔折射率: 106.958 cm^3
• 极化性: 41.472034 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3