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

• ChemBase编号: 373143
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1cc(ncn1)N(C)C)CC2
• Canonical SMILES: CN(c1ncnc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)15-9-16(21-12-20-15)23-7-5-19(6-8-23)10-14(18(26)27)24(11-19)17(25)13-3-4-13/h9,12-14H,3-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: XOWJIBOVCUWORH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.494116
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6574485
• LogD (pH = 7.4): -1.1618426
• Log P: -0.64276487
• 摩尔折射率: 102.6424 cm^3
• 极化性: 38.032944 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.56
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4