(3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 687309
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(N(C)C)cc1)c1ccccc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C19H23N3O2/c1-21(2)18-9-8-14(10-20-18)11-22-12-16(17(13-22)19(23)24)15-6-4-3-5-7-15/h3-10,16-17H,11-13H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: KRQGTAYHKWIZFA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2249877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.073657334
• LogD (pH = 7.4): -0.050558656
• Log P: -0.049390983
• 摩尔折射率: 95.3794 cm^3
• 极化性: 36.19827 Å^3
• 极化表面积: 56.67 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: 2.25
• LOG S: -5.57
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5