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

• ChemBase编号: 511991
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CN1CCCCCC1=O
• InChI: InChI=1S/C18H23N3O4/c22-16-6-2-1-3-8-20(16)12-17(23)21-10-14(15(11-21)18(24)25)13-5-4-7-19-9-13/h4-5,7,9,14-15H,1-3,6,8,10-12H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: IIMRFTVXFNHDBU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.867726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7641656
• LogD (pH = 7.4): -3.3721368
• Log P: -1.1969227
• 摩尔折射率: 90.0934 cm^3
• 极化性: 34.90334 Å^3
• 极化表面积: 90.81 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: 0.38
• LOG S: -0.74
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4