7-cyclohexyl-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 768848
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)Cn1ccccc1=O
• InChI: InChI=1S/C21H29N3O3/c25-18-9-4-5-12-22(18)15-19(26)23-14-11-21(16-23)10-6-13-24(20(21)27)17-7-2-1-3-8-17/h4-5,9,12,17H,1-3,6-8,10-11,13-16H2
• InChIKey: QHMZDNMZHPYAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(2-oxopyridin-1(2H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.2846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1101084
• LogD (pH = 7.4): 1.1101103
• Log P: 1.1101104
• 摩尔折射率: 104.2693 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.29
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3