1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 591230
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cn1nnnc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H21FN6O/c19-14-3-1-12(2-4-14)15-9-25(16(26)10-24-11-20-21-22-24)17-13-5-7-23(8-6-13)18(15)17/h1-4,11,13,15,17-18H,5-10H2/t15-,17+,18+/m0/s1
• InChIKey: KNOAZIGAAKIQAD-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(1H-tetrazol-1-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9837183
• LogD (pH = 7.4): -0.21329929
• Log P: 0.5507849
• 摩尔折射率: 106.4995 cm^3
• 极化性: 35.51422 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3