(3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 795662
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccc(N(C)C)cc1)c1cnccc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C21H25N3O3/c1-23(2)17-8-5-15(6-9-17)7-10-20(25)24-13-18(19(14-24)21(26)27)16-4-3-11-22-12-16/h3-6,8-9,11-12,18-19H,7,10,13-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: KCMPKDLXEBBASF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9802036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41756696
• LogD (pH = 7.4): -1.1290964
• Log P: 0.57989216
• 摩尔折射率: 104.0474 cm^3
• 极化性: 39.57024 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6