2-(2-hydroxyethyl)-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 439120
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncc1)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ccnc(c2)C)CCC1=O
• InChI: InChI=1S/C17H25N3O2/c1-14-11-15(4-7-18-14)19-8-2-5-17(12-19)6-3-16(22)20(13-17)9-10-21/h4,7,11,21H,2-3,5-6,8-10,12-13H2,1H3
• InChIKey: HRCKGDLMDQXQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2-methyl-4-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1026262
• LogD (pH = 7.4): -0.90890497
• Log P: 0.3453362
• 摩尔折射率: 86.2216 cm^3
• 极化性: 32.9626 Å^3

Provided by Chembridge

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.25