(1R,2S,9R)-11-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 535780
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H22N6O/c25-17-8-4-7-16-14-9-13(11-23(16)17)10-22(12-14)18-19-20-21-24(18)15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2/t13?,14?,16-/m0/s1
• InChIKey: FKKRCLYZLSGHKC-XUJLQICISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(1-phenyl-1,2,3,4-tetrazol-5-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(1-phenyl-1H-tetrazol-5-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.778588
• LogD (pH = 7.4): 1.7785887
• Log P: 1.7785887
• 摩尔折射率: 96.543 cm^3
• 极化性: 36.07717 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2