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

• ChemBase编号: 359284
• 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)c1cc(O)ccc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C21H29N3O3/c1-22-10-6-17(14-22)24-15-21(7-5-19(24)26)8-11-23(12-9-21)20(27)16-3-2-4-18(25)13-16/h2-4,13,17,25H,5-12,14-15H2,1H3
• InChIKey: RGDYEXFWSLKVLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.911824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8134276
• LogD (pH = 7.4): -0.054679796
• Log P: 0.36257353
• 摩尔折射率: 104.6585 cm^3
• 极化性: 40.10311 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: 0.49
• LOG S: -1.75
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2