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

• ChemBase编号: 587985
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncc(cc1)CC)c1cnccc1)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C18H21N3O2/c1-2-13-5-6-15(20-8-13)10-21-11-16(17(12-21)18(22)23)14-4-3-7-19-9-14/h3-9,16-17H,2,10-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: SWDZHIKQMMLGDQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-ethylpyridin-2-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.953931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9295584
• LogD (pH = 7.4): -0.9663345
• Log P: -0.9267771
• 摩尔折射率: 87.6004 cm^3
• 极化性: 34.082455 Å^3
• 极化表面积: 66.32 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: 1.07
• LOG S: -3.15
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5