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

• ChemBase编号: 785997
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncc(nc1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1ncc(nc1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-9(2)12-7-17(8-13(12)14(18)19)6-11-5-15-10(3)4-16-11/h4-5,9,12-13H,6-8H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: PISPQYNNVGDYGE-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9790366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1544833
• LogD (pH = 7.4): -2.1971009
• Log P: -2.1550303
• 摩尔折射率: 71.6043 cm^3
• 极化性: 28.189707 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: 0.74
• LOG S: -3.82
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4