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

• ChemBase编号: 660335
• 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(nc(c1)C)NC)CC2
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H27N5O3/c1-12-9-15(22-18(20-2)21-12)23-7-5-19(6-8-23)10-14(17(26)27)24(11-19)16(25)13-3-4-13/h9,13-14H,3-8,10-11H2,1-2H3,(H,26,27)(H,20,21,22)
• InChIKey: ILXZHWQOACFLQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5459127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0397675
• LogD (pH = 7.4): -1.1591496
• Log P: -1.0456886
• 摩尔折射率: 102.6316 cm^3
• 极化性: 37.962536 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.05
• LOG S: -3.19
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4