4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine-2-carboxylic acid

• ChemBase编号: 629367
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(N2CC(C(=O)O)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)C1OCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C12H15N3O3/c16-12(17)10-6-15(4-5-18-10)11-8-2-1-3-9(8)13-7-14-11/h7,10H,1-6H2,(H,16,17)
• InChIKey: BXFJBVAIAUNMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine-2-carboxylic acid
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3419034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0464224
• LogD (pH = 7.4): -2.2259285
• Log P: -0.7869275
• 摩尔折射率: 64.8262 cm^3
• 极化性: 24.092718 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.8
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2