8-methyl-2-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 718140
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CN2C(=O)CC3(C2)CCN(CC3)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-6-3-4-7-18(17)19-8-5-11-25(19)21(27)15-24-16-22(14-20(24)26)9-12-23(2)13-10-22/h3-4,6-7,19H,5,8-16H2,1-2H3
• InChIKey: ZVCMJKWPLDGZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-methyl-2-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-methyl-2-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.397213
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6983758
• LogD (pH = 7.4): -0.063231975
• Log P: 1.451996
• 摩尔折射率: 107.1144 cm^3
• 极化性: 41.469757 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: 2.47
• LOG S: -4.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3