(1R,2S,6R,7S)-4-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 646348
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(n(nnn1)C(c1ccccc1)C)N1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CC(n1nnnc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)c1ccccc1
• InChI: InChI=1S/C19H25N5/c1-13(14-5-3-2-4-6-14)24-19(20-21-22-24)23-11-17-15-7-8-16(10-9-15)18(17)12-23/h2-6,13,15-18H,7-12H2,1H3/t13?,15-,16+,17-,18+
• InChIKey: VRESDZOKSZEITI-QJOJOUDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[1-(1-phenylethyl)-1H-tetrazol-5-yl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9575202
• LogD (pH = 7.4): 3.9575205
• Log P: 3.9575205
• 摩尔折射率: 107.6469 cm^3
• 极化性: 35.946564 Å^3
• 极化表面积: 46.84 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: 3.29
• LOG S: -4.37
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3