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

• ChemBase编号: 620123
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)c(c(O)ccc1)O
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C22H25N3O4/c26-18-3-1-2-17(20(18)28)21(29)24-12-8-22(9-13-24)7-4-19(27)25(15-22)14-16-5-10-23-11-6-16/h1-3,5-6,10-11,26,28H,4,7-9,12-15H2
• InChIKey: VBWLJZFEHFEDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.294693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5951566
• LogD (pH = 7.4): 1.6521405
• Log P: 1.7054516
• 摩尔折射率: 108.5094 cm^3
• 极化性: 41.256523 Å^3
• 极化表面积: 93.97 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -0.7
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3