8-[(2-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702287
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(O)cccc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)Cc1ccccc1O
• InChI: InChI=1S/C22H27N3O2/c26-20-5-2-1-4-19(20)15-24-13-3-9-22(16-24)10-6-21(27)25(17-22)14-18-7-11-23-12-8-18/h1-2,4-5,7-8,11-12,26H,3,6,9-10,13-17H2
• InChIKey: REWBIKNMJDQBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-hydroxybenzyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.300275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2619668
• LogD (pH = 7.4): 0.2418547
• Log P: 1.0641712
• 摩尔折射率: 106.0454 cm^3
• 极化性: 41.157722 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.27
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4