(1R,2R,6S,7S)-4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 668601
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)n1nnnc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C21H21N5O/c1-2-4-14(5-3-1)15-6-8-16(9-7-15)26-21(22-23-24-26)25-12-17-18(13-25)20-11-10-19(17)27-20/h1-9,17-20H,10-13H2/t17-,18+,19+,20-
• InChIKey: NFKTWJQIIBGSAJ-JVSBHGNQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[1-(4-phenylphenyl)-1,2,3,4-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[1-(4-biphenylyl)-1H-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4827237
• LogD (pH = 7.4): 3.482724
• Log P: 3.482724
• 摩尔折射率: 105.5463 cm^3
• 极化性: 40.984173 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.08
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3