2-(3-hydroxypropyl)-9-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 624116
• 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)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cc(C)cc(c2OC)C)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-17-13-18(2)21(27-3)19(14-17)15-23-10-7-22(8-11-23)6-5-20(26)24(16-22)9-4-12-25/h13-14,25H,4-12,15-16H2,1-3H3
• InChIKey: HVFQMWFSKKUDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(2-methoxy-3,5-dimethylbenzyl)-2,9-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): -1.0636841
• LogD (pH = 7.4): 0.60333097
• Log P: 2.0382152
• 摩尔折射率: 109.4661 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: 2.38
• LOG S: -3.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6