(3S,4S)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 567450
• 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)c1ncccc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C21H25N3O3/c1-23(2)16-9-6-15(7-10-16)8-11-20(25)24-13-17(18(14-24)21(26)27)19-5-3-4-12-22-19/h3-7,9-10,12,17-18H,8,11,13-14H2,1-2H3,(H,26,27)/t17-,18-/m1/s1
• InChIKey: BOELFLXCQOAUDI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.879516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56571275
• LogD (pH = 7.4): -0.99770445
• Log P: 0.7991519
• 摩尔折射率: 103.5725 cm^3
• 极化性: 39.57084 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