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

• ChemBase编号: 864116
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H30N2O4/c1-16-13-17(4-5-19(16)25)21(27)23-10-8-22(9-11-23)7-6-20(26)24(15-22)14-18-3-2-12-28-18/h4-5,13,18,25H,2-3,6-12,14-15H2,1H3
• InChIKey: WSFXASFFEFPOPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7840239
• LogD (pH = 7.4): 1.7684468
• Log P: 1.7842267
• 摩尔折射率: 107.3687 cm^3
• 极化性: 41.046406 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.07
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3