2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 697785
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-12-4-7-15(8-5-12)17-10-23(11-18(17)22-14(3)24)19-16(20(25)26)9-6-13(2)21-19/h4-9,17-18H,10-11H2,1-3H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1
• InChIKey: HFBRFKFEZCWWJT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6498003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21827798
• LogD (pH = 7.4): -0.17610678
• Log P: 0.22486909
• 摩尔折射率: 100.0037 cm^3
• 极化性: 37.557163 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4