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

• ChemBase编号: 465185
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1c(nc(nc1C)N)C)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H29N5O2/c1-13-16(14(2)23-19(21)22-13)10-18(27)24-9-3-7-20(11-24)8-6-17(26)25(12-20)15-4-5-15/h15H,3-12H2,1-2H3,(H2,21,22,23)
• InChIKey: JBQSTUVCMQEKDQ-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-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-2-cyclopropyl-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): -0.22464876
• LogD (pH = 7.4): -0.05613876
• Log P: -0.053490993
• 摩尔折射率: 103.6942 cm^3
• 极化性: 39.242424 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: 0.62
• LOG S: -2.44
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3