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

• ChemBase编号: 406038
• 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(c1nc(N(C)C)ccn1)CC2
• Canonical SMILES: CN(c1ccnc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)15-5-8-20-18(21-15)23-9-6-19(7-10-23)11-14(17(26)27)24(12-19)16(25)13-3-4-13/h5,8,13-14H,3-4,6-7,9-12H2,1-2H3,(H,26,27)
• InChIKey: CNOIVWULOYCUDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4373248
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.08028333
• LogD (pH = 7.4): -0.6121371
• Log P: -0.065599196
• 摩尔折射率: 102.2749 cm^3
• 极化性: 38.03704 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: 1.62
• LOG S: -3.31
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4