(3S,4R)-1-[3-(azocan-1-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 465164
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCCCCCC1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CCN1CCCCCCC1
• InChI: InChI=1S/C20H29N3O3/c24-19(8-13-22-11-4-2-1-3-5-12-22)23-14-17(18(15-23)20(25)26)16-6-9-21-10-7-16/h6-7,9-10,17-18H,1-5,8,11-15H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: KOUUUCRBMJDFBW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(azocan-1-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(azocan-1-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-azocan-1-ylpropanoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6935139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5005918
• LogD (pH = 7.4): -1.3826283
• Log P: -1.3839164
• 摩尔折射率: 99.7683 cm^3
• 极化性: 38.84749 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: 2.27
• LOG S: -2.46
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5