(3S,4R)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 756243
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncc(c1)C)c1cnccc1)C(=O)O
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-12-7-19-21(9-12)6-4-16(22)20-10-14(15(11-20)17(23)24)13-3-2-5-18-8-13/h2-3,5,7-9,14-15H,4,6,10-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: UJUZBTGSVOHOEV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7477314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2271103
• LogD (pH = 7.4): -2.805455
• Log P: -0.62860477
• 摩尔折射率: 98.4388 cm^3
• 极化性: 33.36351 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.68
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5