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

• ChemBase编号: 849229
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)O)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C23H27N3O3/c1-17-5-6-18(14-20(17)27)22(29)25-12-9-23(10-13-25)8-7-21(28)26(16-23)15-19-4-2-3-11-24-19/h2-6,11,14,27H,7-10,12-13,15-16H2,1H3
• InChIKey: ADTSCRIHSUBZSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.19787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9361372
• LogD (pH = 7.4): 1.9468623
• Log P: 1.9539102
• 摩尔折射率: 111.0475 cm^3
• 极化性: 42.39383 Å^3
• 极化表面积: 73.74 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: 0.9
• LOG S: -0.96
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3