8-[(4-ethoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 596224
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(cc1)OCC)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(cc2)OCC)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-2-26-19-7-5-18(6-8-19)15-22-12-3-10-21(16-22)11-9-20(25)23(17-21)13-4-14-24/h5-8,24H,2-4,9-17H2,1H3
• InChIKey: DFCGSXOWYVDHCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4601713
• LogD (pH = 7.4): 0.26103786
• Log P: 1.5240878
• 摩尔折射率: 103.9783 cm^3
• 极化性: 40.52019 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7