3-{[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentyl]formamido}propanoic acid

• ChemBase编号: 326913
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCCC(=O)O)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCCC(=O)O
• InChI: InChI=1S/C15H26N2O4/c1-5-16-12(20)10-6-8-15(4,14(10,2)3)13(21)17-9-7-11(18)19/h10H,5-9H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)/t10-,15+/m1/s1
• InChIKey: KMUZIUWMBGIYEG-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentyl]formamido}propanoic acid
• IUPAC传统名: 3-{[(1R,3S)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentyl]formamido}propanoic acid
• 别名: 3-[({(1R*,3S*)-3-[(ethylamino)carbonyl]-1,2,2-trimethylcyclopentyl}carbonyl)amino]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.3973923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41731888
• LogD (pH = 7.4): -2.1733375
• Log P: 0.71668375
• 摩尔折射率: 77.9799 cm^3
• 极化性: 30.617922 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 1.26
• LOG S: -2.45
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6