N-({8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 653766
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C22H29N5O2/c1-15-4-5-19(16(2)25-15)20-7-11-23-21(26-20)27-12-9-22(10-13-27)8-6-18(29-22)14-24-17(3)28/h4-5,7,11,18H,6,8-10,12-14H2,1-3H3,(H,24,28)
• InChIKey: DVEKPWWBHOXLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-({8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.404665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7987232
• LogD (pH = 7.4): 1.2756974
• Log P: 1.287091
• 摩尔折射率: 111.8571 cm^3
• 极化性: 43.95872 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.66
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4