2-(3-hydroxypropyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614809
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC2(C1)CN(CCCC(=O)c1ccc(cc1)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)CCCC(=O)c2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C23H34N2O3/c1-19-6-8-20(9-7-19)21(27)5-2-13-24-14-3-11-23(17-24)12-10-22(28)25(18-23)15-4-16-26/h6-9,26H,2-5,10-18H2,1H3
• InChIKey: KQOXGACOROFFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.825659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0846076
• LogD (pH = 7.4): 0.6458134
• Log P: 1.8717957
• 摩尔折射率: 112.5512 cm^3
• 极化性: 43.50608 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8