(3S,4R)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 591131
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19(13-22-9-15-3-1-2-4-16(15)10-22)23-11-17(18(12-23)20(25)26)14-5-7-21-8-6-14/h1-8,17-18H,9-13H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: VKGHCEHUGVEQAD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1,3-dihydro-2H-isoindol-2-ylacetyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6220865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5855706
• LogD (pH = 7.4): -2.2142336
• Log P: -1.578645
• 摩尔折射率: 96.8921 cm^3
• 极化性: 37.38262 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.59
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4