2-(3-hydroxypropyl)-8-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 446084
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2cc(C)cc(c2OC)C)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-17-12-18(2)21(27-3)19(13-17)14-23-9-4-7-22(15-23)8-6-20(26)24(16-22)10-5-11-25/h12-13,25H,4-11,14-16H2,1-3H3
• InChIKey: DNPQDRDNNJSIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(2-methoxy-3,5-dimethylbenzyl)-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): -0.83507943
• LogD (pH = 7.4): 0.8686298
• Log P: 2.1941226
• 摩尔折射率: 109.3121 cm^3
• 极化性: 42.20814 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6