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

• ChemBase编号: 489595
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(cc1)OC)O)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(c(c2)O)OC)CCC1=O
• InChI: InChI=1S/C20H30N2O4/c1-26-18-5-4-16(12-17(18)24)13-21-9-2-7-20(14-21)8-6-19(25)22(15-20)10-3-11-23/h4-5,12,23-24H,2-3,6-11,13-15H2,1H3
• InChIKey: PEYRQJQJWLFRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.862261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6631051
• LogD (pH = 7.4): 0.10474404
• Log P: 0.75605315
• 摩尔折射率: 101.2106 cm^3
• 极化性: 39.293373 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.39
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6