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

• ChemBase编号: 640264
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)c(c(ccc1)C)O
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H26N2O3/c1-14-3-2-4-16(18(14)24)19(25)21-11-9-20(10-12-21)8-7-17(23)22(13-20)15-5-6-15/h2-4,15,24H,5-13H2,1H3
• InChIKey: BRRZPQABQUKBPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4808192
• LogD (pH = 7.4): 2.4518228
• Log P: 2.4812021
• 摩尔折射率: 96.3252 cm^3
• 极化性: 36.663307 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: 1.47
• LOG S: -2.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2