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

• ChemBase编号: 789847
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(O)ccc1)CCC2)CCc1ncccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c27-21-7-3-5-19(15-21)16-25-13-4-10-23(17-25)11-8-22(28)26(18-23)14-9-20-6-1-2-12-24-20/h1-3,5-7,12,15,27H,4,8-11,13-14,16-18H2
• InChIKey: HBMQFEUKYOSOEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36678886
• LogD (pH = 7.4): 1.4350988
• Log P: 2.231877
• 摩尔折射率: 110.2226 cm^3
• 极化性: 43.00346 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5