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

• ChemBase编号: 505146
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1c(ncc1)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CCn1ccnc1C
• InChI: InChI=1S/C22H29N5O2/c1-18-24-11-15-25(18)12-5-21(29)26-13-7-22(8-14-26)6-2-20(28)27(17-22)16-19-3-9-23-10-4-19/h3-4,9-11,15H,2,5-8,12-14,16-17H2,1H3
• InChIKey: KAGMDSIOCSSUSW-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1738077
• LogD (pH = 7.4): -0.29706776
• Log P: -0.051733814
• 摩尔折射率: 110.3676 cm^3
• 极化性: 42.507153 Å^3
• 极化表面积: 71.33 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: 0.04
• LOG S: -2.13
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5