3-[(3S,4R)-3-cyclopropyl-4-(1-methyl-1H-pyrazole-4-amido)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 428721
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCC(=O)O)cn(nc1)C
• Canonical SMILES: OC(=O)CCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C15H22N4O3/c1-18-7-11(6-16-18)15(22)17-13-9-19(5-4-14(20)21)8-12(13)10-2-3-10/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,22)(H,20,21)/t12-,13+/m1/s1
• InChIKey: GCYJUQAWWRMVHS-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1839795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8269055
• LogD (pH = 7.4): -2.833872
• Log P: -2.8259587
• 摩尔折射率: 92.07 cm^3
• 极化性: 30.803526 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.14
• LOG S: -2.62
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6