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

• ChemBase编号: 755530
• 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)CCCn1cncc1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C22H29N5O2/c28-20(4-2-11-25-14-10-24-18-25)26-12-7-22(8-13-26)6-5-21(29)27(17-22)16-19-3-1-9-23-15-19/h1,3,9-10,14-15,18H,2,4-8,11-13,16-17H2
• InChIKey: MBUZHAISFDOGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(1H-imidazol-1-yl)butanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(imidazol-1-yl)butanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(1H-imidazol-1-yl)butanoyl]-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): -0.49127626
• LogD (pH = 7.4): 0.044154737
• Log P: 0.113862656
• 摩尔折射率: 110.6819 cm^3
• 极化性: 42.583893 Å^3
• 极化表面积: 71.33 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: 0.18
• LOG S: -2.25
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6