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

• ChemBase编号: 635764
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(c(ccc1)C)O
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C22H30N2O4/c1-16-4-2-6-18(20(16)26)21(27)23-11-9-22(10-12-23)8-7-19(25)24(15-22)14-17-5-3-13-28-17/h2,4,6,17,26H,3,5,7-15H2,1H3
• InChIKey: PKVKEBNPBNAHHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4338436
• LogD (pH = 7.4): 2.4048474
• Log P: 2.4342268
• 摩尔折射率: 107.3687 cm^3
• 极化性: 41.048992 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: 1.11
• LOG S: -2.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3