2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 315812
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCNCC2)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H25N5O3/c1-10-12(11(2)21-16(18)20-10)7-14(23)22-9-17(3-5-19-6-4-17)8-13(22)15(24)25/h13,19H,3-9H2,1-2H3,(H,24,25)(H2,18,20,21)
• InChIKey: YZCCAKKCRRCZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.298941
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5056517
• LogD (pH = 7.4): -3.3358057
• Log P: -3.3365822
• 摩尔折射率: 92.9457 cm^3
• 极化性: 35.313984 Å^3
• 极化表面积: 121.44 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: 6
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.56
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 3