2-cyclopentyl-8-(2-hydroxy-3-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 568443
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C22H30N2O3/c1-16-6-4-9-18(20(16)26)21(27)23-13-5-11-22(14-23)12-10-19(25)24(15-22)17-7-2-3-8-17/h4,6,9,17,26H,2-3,5,7-8,10-15H2,1H3
• InChIKey: DIKMHDWBYCNGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(2-hydroxy-3-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(2-hydroxy-3-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(2-hydroxy-3-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.551404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5258632
• LogD (pH = 7.4): 3.4968405
• Log P: 3.526247
• 摩尔折射率: 105.3732 cm^3
• 极化性: 40.340252 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.72
• LOG S: -3.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2