N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 619174
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)C(NC(=O)c1sccc1)(C)C)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H28N2O2S/c1-19(2)14-8-7-13(15(19)12-14)9-10-21-18(24)20(3,4)22-17(23)16-6-5-11-25-16/h5-7,11,14-15H,8-10,12H2,1-4H3,(H,21,24)(H,22,23)/t14-,15-/m0/s1
• InChIKey: FOGOGUJNPPIUHI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.279152
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.184819
• LogD (pH = 7.4): 3.184819
• Log P: 3.184819
• 摩尔折射率: 101.9244 cm^3
• 极化性: 38.96727 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.2
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6