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

• ChemBase编号: 657444
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(O)ccc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C19H28N2O3/c22-11-3-10-21-15-19(8-6-18(21)24)7-2-9-20(14-19)13-16-4-1-5-17(23)12-16/h1,4-5,12,22-23H,2-3,6-11,13-15H2
• InChIKey: FQHZSCOBMHZSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.472034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7782438
• LogD (pH = 7.4): -0.019744435
• Log P: 0.7764641
• 摩尔折射率: 94.7474 cm^3
• 极化性: 36.766438 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.93
• LOG S: -1.84
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5