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

• ChemBase编号: 650698
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1c(ncc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)Cn1ccnc1C
• InChI: InChI=1S/C21H27N5O2/c1-17-23-9-12-25(17)15-20(28)24-10-6-21(7-11-24)5-4-19(27)26(16-21)14-18-3-2-8-22-13-18/h2-3,8-9,12-13H,4-7,10-11,14-16H2,1H3
• InChIKey: QATDAMNCXMRFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-methylimidazol-1-yl)acetyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methyl-1H-imidazol-1-yl)acetyl]-2-(pyridin-3-ylmethyl)-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): -1.3643521
• LogD (pH = 7.4): -0.50814736
• Log P: -0.28874657
• 摩尔折射率: 105.6682 cm^3
• 极化性: 40.668682 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -1.89
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4