(3S,4R)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 617164
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NC1CCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC1CCCC1)CCN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-18(20-15-8-4-5-9-15)10-11-21-12-16(17(13-21)19(23)24)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,20,22)(H,23,24)/t16-,17+/m0/s1
• InChIKey: WWZFRSCEQZXNRQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(cyclopentylamino)-3-oxopropyl]-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.373101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77331614
• LogD (pH = 7.4): -0.7722936
• Log P: -0.77135533
• 摩尔折射率: 92.0977 cm^3
• 极化性: 36.05771 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6