(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 579828
• 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)CN(Cc1ccncc1)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-15-5-3-4-6-17(15)18-12-24(13-19(18)21(26)27)20(25)14-23(2)11-16-7-9-22-10-8-16/h3-10,18-19H,11-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: SNSRXTAIJXXULL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.128396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.868587
• LogD (pH = 7.4): -1.3790468
• Log P: -0.89258605
• 摩尔折射率: 103.3787 cm^3
• 极化性: 39.875763 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.51
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6