9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 770025
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cn1)C)OC)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ncc(c(c2C)OC)C)CCC1=O
• InChI: InChI=1S/C22H35N3O3/c1-17-14-23-19(18(2)21(17)28-4)15-24-11-8-22(9-12-24)7-6-20(26)25(16-22)10-5-13-27-3/h14H,5-13,15-16H2,1-4H3
• InChIKey: GOHUJMJTDOGCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5201542
• LogD (pH = 7.4): 1.0744939
• Log P: 1.5451411
• 摩尔折射率: 111.5382 cm^3
• 极化性: 43.227226 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.65
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7