2-cyclopentyl-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 400375
• 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)CCN(C(=O)c1cc(c(cc1)C)O)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C22H30N2O3/c1-16-6-7-17(14-19(16)25)21(27)23-12-10-22(11-13-23)9-8-20(26)24(15-22)18-4-2-3-5-18/h6-7,14,18,25H,2-5,8-13,15H2,1H3
• InChIKey: BIPRXWOQORVFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.197866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.720252
• LogD (pH = 7.4): 2.713519
• Log P: 2.7203395
• 摩尔折射率: 105.5272 cm^3
• 极化性: 40.338154 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: 2.24
• LOG S: -3.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2