(3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 471873
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccncc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21N3O3/c1-13-4-3-5-16-17(10-14(2)24-20(13)16)21(26)25-11-18(19(12-25)22(27)28)15-6-8-23-9-7-15/h3-10,18-19H,11-12H2,1-2H3,(H,27,28)/t18-,19+/m0/s1
• InChIKey: PEQOPFVCAPKNHH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,8-dimethylquinolin-4-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0830593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67182213
• LogD (pH = 7.4): -0.9164027
• Log P: 0.9572813
• 摩尔折射率: 104.5204 cm^3
• 极化性: 40.98726 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.88
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3