8-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683944
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(CC(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2c(C)nc(nc2C)N)CCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-4-23-11-19(8-6-16(23)25)7-5-9-24(12-19)17(26)10-15-13(2)21-18(20)22-14(15)3/h4-12H2,1-3H3,(H2,20,21,22)
• InChIKey: CCACAKLHPCJYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33340526
• LogD (pH = 7.4): -0.16489534
• Log P: -0.16224757
• 摩尔折射率: 101.2316 cm^3
• 极化性: 38.12697 Å^3
• 极化表面积: 92.42 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: 0.78
• LOG S: -2.49
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3