2-cyclopentyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 583963
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-16-7-8-18(19(25)13-16)21(27)23-12-4-10-22(14-23)11-9-20(26)24(15-22)17-5-2-3-6-17/h7-8,13,17,25H,2-6,9-12,14-15H2,1H3
• InChIKey: MADLWRAPZQNOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 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
• Acid pKa: 8.277918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5255277
• LogD (pH = 7.4): 3.4726305
• Log P: 3.526247
• 摩尔折射率: 105.3732 cm^3
• 极化性: 40.339382 Å^3

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.64