2-methyl-9-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 840028
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-23-16-22(8-7-19(23)26)9-11-24(12-10-22)21(28)15-25-14-18(13-20(25)27)17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
• InChIKey: GXKKCGXGCJSUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.47798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1457796
• LogD (pH = 7.4): 0.14577973
• Log P: 0.14577973
• 摩尔折射率: 106.5835 cm^3
• 极化性: 41.24131 Å^3
• 极化表面积: 60.93 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: 1.16
• LOG S: -2.99
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3