2-[9-(5-cyano-4,6-dimethylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 552309
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(c(c(c1)C)C#N)C)CC2)CC(=O)N
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C19H25N5O2/c1-13-9-17(22-14(2)15(13)10-20)23-7-5-19(6-8-23)4-3-18(26)24(12-19)11-16(21)25/h9H,3-8,11-12H2,1-2H3,(H2,21,25)
• InChIKey: RQGMCJUWFMUMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(5-cyano-4,6-dimethylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC传统名: 2-[9-(5-cyano-4,6-dimethylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• 别名: 2-[9-(5-cyano-4,6-dimethylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.804725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4708859
• LogD (pH = 7.4): 0.51396805
• Log P: 0.5145466
• 摩尔折射率: 99.0664 cm^3
• 极化性: 37.17504 Å^3
• 极化表面积: 103.32 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.01
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 3