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

• ChemBase编号: 529476
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C(C)C)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)22-13-20(7-6-18(22)24)8-10-21(11-9-20)19(25)16-5-4-15(3)12-17(16)23/h4-5,12,14,23H,6-11,13H2,1-3H3
• InChIKey: PSQDJYFTNWTFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.278332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7883024
• LogD (pH = 7.4): 2.7354522
• Log P: 2.7890205
• 摩尔折射率: 98.2814 cm^3
• 极化性: 37.385944 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: 1.98
• LOG S: -2.82
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2