8-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 460745
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1(COC)CCC1)CCC2)Cc1ccncc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H31N3O3/c1-28-17-22(8-2-9-22)20(27)24-13-3-7-21(15-24)10-4-19(26)25(16-21)14-18-5-11-23-12-6-18/h5-6,11-12H,2-4,7-10,13-17H2,1H3
• InChIKey: UQTSSBKLFNNRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.997444
• LogD (pH = 7.4): 1.1054302
• Log P: 1.1070498
• 摩尔折射率: 106.7502 cm^3
• 极化性: 41.66487 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.79
• LOG S: -1.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5