8-(4-aminopyrimidin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 353357
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(ccn1)N)CC2
• Canonical SMILES: Nc1ccnc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c18-13-3-6-19-16(20-13)21-7-4-17(5-8-21)9-12(15(24)25)22(10-17)14(23)11-1-2-11/h3,6,11-12H,1-2,4-5,7-10H2,(H,24,25)(H2,18,19,20)
• InChIKey: ZBMPKXBZKSMXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-aminopyrimidin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-aminopyrimidin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(4-amino-2-pyrimidinyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4414535
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0149089
• LogD (pH = 7.4): -1.4354893
• Log P: -1.0032604
• 摩尔折射率: 92.5467 cm^3
• 极化性: 34.37808 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3