methyl (2S,4S)-1-(cyclohexylmethyl)-4-acetamidopyrrolidine-2-carboxylate

• ChemBase编号: 571115
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)C)CC1CCCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)NC(=O)C
• InChI: InChI=1S/C15H26N2O3/c1-11(18)16-13-8-14(15(19)20-2)17(10-13)9-12-6-4-3-5-7-12/h12-14H,3-10H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
• InChIKey: IHISVVYQHDDHMR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(cyclohexylmethyl)-4-acetamidopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(cyclohexylmethyl)-4-acetamidopyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(acetylamino)-1-(cyclohexylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.823929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67243207
• LogD (pH = 7.4): 0.86358833
• Log P: 1.1103511
• 摩尔折射率: 76.2923 cm^3
• 极化性: 30.414024 Å^3
• 极化表面积: 58.64 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: 2.15
• LOG S: -1.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4