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

• ChemBase编号: 586147
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(c(cc1)C)O)CCC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C22H30N2O3/c1-16-7-8-17(13-19(16)25)21(27)23-12-4-10-22(14-23)11-9-20(26)24(15-22)18-5-2-3-6-18/h7-8,13,18,25H,2-6,9-12,14-15H2,1H3
• InChIKey: ILBOVLOQHQRSQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8761594
• LogD (pH = 7.4): 2.8694253
• Log P: 2.876247
• 摩尔折射率: 105.3732 cm^3
• 极化性: 40.33815 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: 2.37
• LOG S: -3.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2