9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 386394
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)C)c(ncc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C22H29N5O2/c1-17(27-14-11-24-18(27)2)21(29)25-12-7-22(8-13-25)6-3-20(28)26(16-22)15-19-4-9-23-10-5-19/h4-5,9-11,14,17H,3,6-8,12-13,15-16H2,1-2H3
• InChIKey: DSRHNMJQLGMAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-methylimidazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• Log P: 0.22
• LOG S: -2.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 110.1621 cm^3
• 极化性: 42.50635 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8291038
• LogD (pH = 7.4): 0.06921238
• Log P: 0.2800177