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

• ChemBase编号: 683558
• 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)c1ccncc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C
• InChI: InChI=1S/C21H25N3O3/c1-23(2)17-6-3-15(4-7-17)5-8-20(25)24-13-18(19(14-24)21(26)27)16-9-11-22-12-10-16/h3-4,6-7,9-12,18-19H,5,8,13-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: NLAQRNPABXSJLS-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.998284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4293185
• LogD (pH = 7.4): -1.099013
• Log P: 0.5595202
• 摩尔折射率: 104.0474 cm^3
• 极化性: 39.570053 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