(1R,2R,6S,7S)-N-[2-(methylsulfanyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 517729
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H22N2OS/c1-21-16-5-3-2-4-15(16)18-17(20)19-9-13-11-6-7-12(8-11)14(13)10-19/h2-5,11-14H,6-10H2,1H3,(H,18,20)/t11-,12+,13-,14+
• InChIKey: JTAQWNRZIZZRSE-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[2-(methylsulfanyl)phenyl]-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[2-(methylsulfanyl)phenyl]-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[2-(methylthio)phenyl]-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.457433
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.179878
• LogD (pH = 7.4): 3.1798744
• Log P: 3.179878
• 摩尔折射率: 88.728 cm^3
• 极化性: 33.776108 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2