8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 671998
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(N2CCC3(CC(NC3)C(=O)O)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C14H20N4O3/c1-21-12-6-11(16-9-17-12)18-4-2-14(3-5-18)7-10(13(19)20)15-8-14/h6,9-10,15H,2-5,7-8H2,1H3,(H,19,20)
• InChIKey: DDVHKKPNXLKNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-methoxy-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8240234
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.72583
• LogD (pH = 7.4): -1.5858603
• Log P: -1.5844017
• 摩尔折射率: 77.7119 cm^3
• 极化性: 29.411245 Å^3
• 极化表面积: 87.58 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: 0.38
• LOG S: -3.73
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3