(1R,2R,6S,7S)-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 568213
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H21N3O2/c1-21-9-8-20-18(21)12-4-2-3-5-13(12)19(23)22-10-14-15(11-22)17-7-6-16(14)24-17/h2-5,8-9,14-17H,6-7,10-11H2,1H3/t14-,15+,16+,17-
• InChIKey: QJPNWWOWRRIGBU-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-(1-methylimidazol-2-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-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): 0.9415677
• LogD (pH = 7.4): 1.419738
• Log P: 1.4337491
• 摩尔折射率: 101.3982 cm^3
• 极化性: 35.24189 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2