2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-(thiophen-2-ylmethyl)aniline

• ChemBase编号: 824789
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: N1(C(=O)c2c(NCc3sccc3)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1NCc1cccs1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H20N2OS/c21-18(20-12-13-7-8-14(20)10-13)16-5-1-2-6-17(16)19-11-15-4-3-9-22-15/h1-6,9,13-14,19H,7-8,10-12H2/t13-,14-/m0/s1
• InChIKey: VRKFXGROTZJILS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• IUPAC传统名: 2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• 别名: 2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-N-(2-thienylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 16.656437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8328846
• LogD (pH = 7.4): 3.8329432
• Log P: 3.832944
• 摩尔折射率: 91.1783 cm^3
• 极化性: 33.97583 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4