(3S,4R)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 501061
• 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)CN(C1CCCC1)C
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-20(15-9-5-6-10-15)13-18(22)21-11-16(17(12-21)19(23)24)14-7-3-2-4-8-14/h2-4,7-8,15-17H,5-6,9-13H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: WCFGUINQVPEXMT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(N-cyclopentyl-N-methylglycyl)-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.101709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7887714
• LogD (pH = 7.4): -0.8049258
• Log P: -0.7800342
• 摩尔折射率: 92.295 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5