1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 423243
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c23-18(22-10-14-15(11-22)17-7-6-16(14)24-17)12-21-9-8-20-19(21)13-4-2-1-3-5-13/h1-5,8-9,14-17H,6-7,10-12H2/t14-,15+,16+,17-
• InChIKey: ZDSILQMGYIWCKI-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69179213
• LogD (pH = 7.4): 1.2354655
• Log P: 1.2541494
• 摩尔折射率: 100.2266 cm^3
• 极化性: 35.53403 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3