8-[2-(pyridin-3-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 474241
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cnccc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-20-4-8-22(17-26(20)15-18-5-10-23-11-6-18)7-2-12-25(16-22)21(28)13-19-3-1-9-24-14-19/h1,3,5-6,9-11,14H,2,4,7-8,12-13,15-17H2
• InChIKey: KBDTXRZYSCRYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(pyridin-3-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(pyridin-3-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-pyridinylacetyl)-2-(4-pyridinylmethyl)-2,8-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): 0.3903447
• LogD (pH = 7.4): 0.5782162
• Log P: 0.5809827
• 摩尔折射率: 106.2881 cm^3
• 极化性: 41.17828 Å^3
• 极化表面积: 66.4 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: 0.43
• LOG S: -1.03
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4