1-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 638215
• 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)CCC2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-18-5-2-6-19(13-18)14-23-10-4-8-22(16-23)9-12-25(17-22)21(27)15-24-11-3-7-20(24)26/h2,5-6,13H,3-4,7-12,14-17H2,1H3
• InChIKey: LYNJVJRBXXQNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-{2-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.473078
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6712734
• LogD (pH = 7.4): -0.09585973
• Log P: 1.5481364
• 摩尔折射率: 107.2902 cm^3
• 极化性: 41.47005 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -1.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4