9-(4-methylbenzoyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 387308
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-17-3-5-18(6-4-17)21(27)24-13-10-22(11-14-24)9-7-20(26)25(16-22)19-8-12-23(2)15-19/h3-6,19H,7-16H2,1-2H3
• InChIKey: XJBFTOWDTIOLOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9998844
• LogD (pH = 7.4): 0.7742497
• Log P: 1.6360494
• 摩尔折射率: 107.7188 cm^3
• 极化性: 41.2542 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2