3-[(3R,4S)-4-(dimethylamino)-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl]propanoic acid

• ChemBase编号: 719607
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)c(C(C)C)cncn1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)c1ncncc1C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)14-9-18-11-19-17(14)21-8-7-15(20(3)4)13(10-21)5-6-16(22)23/h9,11-13,15H,5-8,10H2,1-4H3,(H,22,23)/t13-,15+/m1/s1
• InChIKey: LLFRDGLSSGUHQG-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-isopropylpyrimidin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(5-isopropylpyrimidin-4-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7792854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7949546
• LogD (pH = 7.4): -0.6612555
• Log P: -0.66225785
• 摩尔折射率: 92.3901 cm^3
• 极化性: 34.85244 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6