2-[9-(6-methyl-2-propylpyrimidin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 766248
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(CN(C(=O)CC2)CC(=O)N)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C19H29N5O2/c1-3-4-16-21-14(2)11-17(22-16)23-9-7-19(8-10-23)6-5-18(26)24(13-19)12-15(20)25/h11H,3-10,12-13H2,1-2H3,(H2,20,25)
• InChIKey: VGDKRXMXZMQPKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.774357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04793392
• LogD (pH = 7.4): 1.2552512
• Log P: 1.3536799
• 摩尔折射率: 100.9771 cm^3
• 极化性: 38.12577 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5