(3S,4S)-4-cyclopropyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 649523
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ncc(nc1)C)C(=O)O
• Canonical SMILES: Cc1ncc(nc1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H19N3O2/c1-9-4-16-11(5-15-9)6-17-7-12(10-2-3-10)13(8-17)14(18)19/h4-5,10,12-13H,2-3,6-8H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: DCFLPOSUKPVCIA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(5-methyl-2-pyrazinyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8580618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.618564
• LogD (pH = 7.4): -2.6687083
• Log P: -2.6195238
• 摩尔折射率: 69.8021 cm^3
• 极化性: 27.468464 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.37
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4