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

• ChemBase编号: 835859
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)OC)C)CC2)C1CN(CC1)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C23H33N3O3/c1-17-14-18(4-5-20(17)29-3)22(28)25-12-9-23(10-13-25)8-6-21(27)26(16-23)19-7-11-24(2)15-19/h4-5,14,19H,6-13,15-16H2,1-3H3
• InChIKey: XEDNAJQISDWHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methoxy-3-methylbenzoyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methoxy-3-methylbenzoyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxy-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1575557
• LogD (pH = 7.4): 0.6165784
• Log P: 1.478378
• 摩尔折射率: 114.182 cm^3
• 极化性: 43.776474 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3