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

• ChemBase编号: 659984
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1Cc2c(C1)cccc2)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c25-20(7-10-23-11-16-3-1-2-4-17(16)12-23)24-13-18(19(14-24)21(26)27)15-5-8-22-9-6-15/h1-6,8-9,18-19H,7,10-14H2,(H,26,27)/t18-,19+/m0/s1
• InChIKey: OOWNNPGHIFWWFX-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7108693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7369682
• LogD (pH = 7.4): -1.7036748
• Log P: -1.6565953
• 摩尔折射率: 101.5915 cm^3
• 极化性: 39.22172 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.76
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5