2-[(3-methoxyphenyl)sulfanyl]-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]ethan-1-one

• ChemBase编号: 656203
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H21NO3S/c1-20-11-3-2-4-12(7-11)22-10-17(19)18-8-13-14(9-18)16-6-5-15(13)21-16/h2-4,7,13-16H,5-6,8-10H2,1H3/t13-,14+,15+,16-
• InChIKey: ZUWMVSAIAHWFEO-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)sulfanyl]-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethan-1-one
• IUPAC传统名: 2-[(3-methoxyphenyl)sulfanyl]-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-{[(3-methoxyphenyl)thio]acetyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 18.840637
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2833852
• LogD (pH = 7.4): 1.2833852
• Log P: 1.2833852
• 摩尔折射率: 86.6432 cm^3
• 极化性: 34.02899 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.11
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4