(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 566730
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N(C1CCCCC1)C)c1ccccc1)C(=O)O
• Canonical SMILES: CN(C(=O)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-21(16-10-6-3-7-11-16)19(23)14-22-12-17(18(13-22)20(24)25)15-8-4-2-5-9-15/h2,4-5,8-9,16-18H,3,6-7,10-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: CSPXPAKEJXFFDW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{2-[cyclohexyl(methyl)amino]-2-oxoethyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4804022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33093098
• LogD (pH = 7.4): -0.36529815
• Log P: -0.3296815
• 摩尔折射率: 96.896 cm^3
• 极化性: 37.897667 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: 3.02
• LOG S: -4.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5