(1R,2R,6S,7S)-4-(2,6-difluoro-3-methylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 541571
• 分子式: C16H17F2NO2
• 平均质量: 293.3084864
• 单一同位素质量: 293.12273523
• SMILES: N1(C(=O)c2c(c(ccc2F)C)F)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)F)C
• InChI: InChI=1S/C16H17F2NO2/c1-8-2-3-11(17)14(15(8)18)16(20)19-6-9-10(7-19)13-5-4-12(9)21-13/h2-3,9-10,12-13H,4-7H2,1H3/t9-,10+,12+,13-
• InChIKey: OQRBEZODPLDBQP-QZHINBJYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2,6-difluoro-3-methylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2,6-difluoro-3-methylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(2,6-difluoro-3-methylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.102598
• LogD (pH = 7.4): 2.102598
• Log P: 2.102598
• 摩尔折射率: 73.9191 cm^3
• 极化性: 27.61312 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.45
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1