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

• ChemBase编号: 856607
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2c(cc(n3nnnc3)cc2)O)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Oc1cc(ccc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)n1cnnn1
• InChI: InChI=1S/C18H21N5O2/c24-17-7-13(23-10-19-20-21-23)5-6-14(17)18(25)22-8-15-11-1-2-12(4-3-11)16(15)9-22/h5-7,10-12,15-16,24H,1-4,8-9H2/t11-,12+,15-,16+
• InChIKey: OJFFAQFXWBCEPD-HMEQZMJYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.000057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.325203
• LogD (pH = 7.4): 2.2300577
• Log P: 2.326564
• 摩尔折射率: 95.0246 cm^3
• 极化性: 35.349022 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2