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

• ChemBase编号: 314960
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cncc1)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ccncc2C)CCC1=O
• InChI: InChI=1S/C20H31N3O2/c1-17-14-21-9-5-18(17)15-22-11-7-20(8-12-22)6-4-19(24)23(16-20)10-3-13-25-2/h5,9,14H,3-4,6-8,10-13,15-16H2,1-2H3
• InChIKey: LLMTVAWREBWKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(3-methylpyridin-4-yl)methyl]-2,9-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): -2.021938
• LogD (pH = 7.4): -0.3580087
• Log P: 1.1079191
• 摩尔折射率: 100.556 cm^3
• 极化性: 38.941452 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.15
• LOG S: -1.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6