(3S,4S)-4-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 687526
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H20N2O2/c1-10-3-2-4-12(16-10)7-17-8-13(11-5-6-11)14(9-17)15(18)19/h2-4,11,13-14H,5-9H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: HSTGFCMLEIZBQX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 53.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.4512286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.403828
• LogD (pH = 7.4): -1.4124373
• Log P: -1.4019109
• 摩尔折射率: 71.959 cm^3
• 极化性: 28.346434 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4