(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 595416
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)CN1CCCCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CN1CCCCCC1
• InChI: InChI=1S/C19H26N2O3/c22-18(14-20-10-6-1-2-7-11-20)21-12-16(17(13-21)19(23)24)15-8-4-3-5-9-15/h3-5,8-9,16-17H,1-2,6-7,10-14H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: GZMLBZHMNROQNH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(azepan-1-ylacetyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1013374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8460677
• LogD (pH = 7.4): -0.86956537
• Log P: -0.83755165
• 摩尔折射率: 92.6248 cm^3
• 极化性: 36.05771 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.03
• LOG S: -4.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4