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

• ChemBase编号: 845493
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)OC)CC2)C1CN(CC1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C22H33N3O2/c1-23-12-8-19(16-23)25-17-22(9-7-21(25)26)10-13-24(14-11-22)15-18-3-5-20(27-2)6-4-18/h3-6,19H,7-17H2,1-2H3
• InChIKey: XCICATBMCQUHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxybenzyl)-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): -4.0955095
• LogD (pH = 7.4): -0.6357697
• Log P: 1.608361
• 摩尔折射率: 108.8117 cm^3
• 极化性: 42.544563 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4