methyl (2S)-2-[(3-cyclopentaneamidophenyl)formamido]-2-cyclopropylacetate

• ChemBase编号: 759547
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N(C(=O)c1cc(NC(=O)C2CCCC2)ccc1)[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](C1CC1)NC(=O)c1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H24N2O4/c1-25-19(24)16(12-9-10-12)21-18(23)14-7-4-8-15(11-14)20-17(22)13-5-2-3-6-13/h4,7-8,11-13,16H,2-3,5-6,9-10H2,1H3,(H,20,22)(H,21,23)/t16-/m0/s1
• InChIKey: SHPJCNMKTHLIKG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(3-cyclopentaneamidophenyl)formamido]-2-cyclopropylacetate
• IUPAC传统名: methyl (2S)-2-[(3-cyclopentaneamidophenyl)formamido]-2-cyclopropylacetate
• 别名: methyl (2S)-({3-[(cyclopentylcarbonyl)amino]benzoyl}amino)(cyclopropyl)acetate

理论计算性质

JChem

• Acid pKa: 13.634841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.570617
• LogD (pH = 7.4): 2.5706167
• Log P: 2.570617
• 摩尔折射率: 94.0383 cm^3
• 极化性: 35.79391 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7