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

• ChemBase编号: 728923
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)O)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccc(cc2)O)CCC1=O
• InChI: InChI=1S/C21H29N3O3/c1-22-11-7-17(14-22)24-15-21(8-6-19(24)26)9-12-23(13-10-21)20(27)16-2-4-18(25)5-3-16/h2-5,17,25H,6-15H2,1H3
• InChIKey: IPBKRSUDQNHTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.651081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8091512
• LogD (pH = 7.4): -0.06914942
• Log P: 0.28938174
• 摩尔折射率: 104.6585 cm^3
• 极化性: 40.10249 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.74
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2