N-[(2-methoxyphenyl)methyl]-2-{[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]amino}acetamide

• ChemBase编号: 356160
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@@H]12C([C@@H](C1)C[C@H]([C@@H]2C)NCC(=O)NCc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
• InChI: InChI=1S/C20H30N2O2/c1-13-16-9-15(20(16,2)3)10-17(13)21-12-19(23)22-11-14-7-5-6-8-18(14)24-4/h5-8,13,15-17,21H,9-12H2,1-4H3,(H,22,23)/t13-,15+,16-,17-/m1/s1
• InChIKey: IPUMAGFDZFOWCV-XLNGHYISSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]amino}acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]amino}acetamide
• 别名: N-(2-methoxybenzyl)-2-{[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.534366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4651474
• LogD (pH = 7.4): 0.7306687
• Log P: 2.6856933
• 摩尔折射率: 95.7762 cm^3
• 极化性: 38.06415 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.92
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6