2-methyl-2-[4-(morpholin-4-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-5-yl]propanoic acid

• ChemBase编号: 464314
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC2N(CC1)CCC2)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCN2C(C1)CCC2)(C)C
• InChI: InChI=1S/C19H29N5O3/c1-19(2,17(25)26)15-12-20-18(21-16(15)23-8-10-27-11-9-23)24-7-6-22-5-3-4-14(22)13-24/h12,14H,3-11,13H2,1-2H3,(H,25,26)
• InChIKey: WJVHHQYWWAAVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.4513645
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.61747426
• LogD (pH = 7.4): -0.37340537
• Log P: -0.37154952
• 摩尔折射率: 104.5579 cm^3
• 极化性: 39.02078 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4