9-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 786746
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1c(=O)cccc1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)Cn1ccccc1=O
• InChI: InChI=1S/C22H26N4O3/c27-19-3-1-2-12-25(19)16-21(29)24-13-8-22(9-14-24)7-4-20(28)26(17-22)15-18-5-10-23-11-6-18/h1-3,5-6,10-12H,4,7-9,13-17H2
• InChIKey: YPASILJNVXSQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-oxopyridin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-oxopyridin-1(2H)-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.29494
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35932904
• LogD (pH = 7.4): -0.25134477
• Log P: -0.24972518
• 摩尔折射率: 110.26 cm^3
• 极化性: 41.705425 Å^3
• 极化表面积: 73.82 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: -0.16
• LOG S: -1.95
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4