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

• ChemBase编号: 348887
• 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)O)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C23H27N3O3/c1-17-14-19(2-3-20(17)27)22(29)25-12-8-23(9-13-25)7-4-21(28)26(16-23)15-18-5-10-24-11-6-18/h2-3,5-6,10-11,14,27H,4,7-9,12-13,15-16H2,1H3
• InChIKey: IVLNMZPEYPQERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7626319
• LogD (pH = 7.4): 1.8550389
• Log P: 1.8724383
• 摩尔折射率: 111.5697 cm^3
• 极化性: 42.392216 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: 0.89
• LOG S: -0.95
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3