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

• ChemBase编号: 739738
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncc(cc1)CC)C(C)C)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H24N2O2/c1-4-12-5-6-13(17-7-12)8-18-9-14(11(2)3)15(10-18)16(19)20/h5-7,11,14-15H,4,8-10H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: KBJQXSCCNYNMPJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3574877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11289266
• LogD (pH = 7.4): -0.123361975
• Log P: -0.1114696
• 摩尔折射率: 78.8119 cm^3
• 极化性: 30.91275 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5