7-(cyclobutylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 726632
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c23-18-7-2-6-17(12-18)13-21-11-9-20(15-21)8-3-10-22(19(20)24)14-16-4-1-5-16/h2,6-7,12,16,23H,1,3-5,8-11,13-15H2
• InChIKey: KZNVQJDTMVRXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-hydroxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.667618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47677204
• LogD (pH = 7.4): 1.0407565
• Log P: 2.2462413
• 摩尔折射率: 95.7375 cm^3
• 极化性: 37.26002 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4