2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 845280
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cnc(nc1)N)CC2)C(=O)C
• Canonical SMILES: Nc1ncc(cn1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-11(22)21-10-16(6-13(21)14(23)24)2-4-20(5-3-16)9-12-7-18-15(17)19-8-12/h7-8,13H,2-6,9-10H2,1H3,(H,23,24)(H2,17,18,19)
• InChIKey: SOHVXLFTYAHQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.444566
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5796888
• LogD (pH = 7.4): -3.648426
• Log P: -3.5797424
• 摩尔折射率: 88.9481 cm^3
• 极化性: 33.631886 Å^3
• 极化表面积: 112.65 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: 2
• Log P: -1.42
• LOG S: -1.73
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3