3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 469082
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(CC(=O)N2CCC3(CC2)CCN(C(=O)CC3)C)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H29N5O2/c1-13-15(14(2)22-18(20)21-13)12-17(26)24-10-7-19(8-11-24)5-4-16(25)23(3)9-6-19/h4-12H2,1-3H3,(H2,20,21,22)
• InChIKey: GNVYWZQNKQEBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-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): -0.5574592
• LogD (pH = 7.4): -0.38894954
• Log P: -0.3863018
• 摩尔折射率: 101.392 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.43
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2