3-[(3S,4R)-3-cyclopropyl-4-(5-methylpyrazine-2-amido)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 831932
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCC(=O)O)NC(=O)c1ncc(nc1)C
• Canonical SMILES: O=C(c1ncc(nc1)C)N[C@H]1CN(C[C@@H]1C1CC1)CCC(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-10-6-18-13(7-17-10)16(23)19-14-9-20(5-4-15(21)22)8-12(14)11-2-3-11/h6-7,11-12,14H,2-5,8-9H2,1H3,(H,19,23)(H,21,22)/t12-,14+/m1/s1
• InChIKey: DDBQVGQSUAQTKT-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-cyclopropyl-4-(5-methylpyrazine-2-amido)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3S,4R)-3-cyclopropyl-4-(5-methylpyrazine-2-amido)pyrrolidin-1-yl]propanoic acid
• 别名: 3-((3S*,4R*)-3-cyclopropyl-4-{[(5-methyl-2-pyrazinyl)carbonyl]amino}-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.0874984
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.172516
• LogD (pH = 7.4): -3.1824088
• Log P: -3.1718805
• 摩尔折射率: 83.0723 cm^3
• 极化性: 32.19936 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.95
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6