(2R,3R,6R)-3-(2-methoxyphenyl)-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 577909
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCn1nnnc1C)C1CCN2CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1nnnc1C
• InChI: InChI=1S/C21H30N6O/c1-15-22-23-24-27(15)11-5-10-26-14-18(17-6-3-4-7-19(17)28-2)21-20(26)16-8-12-25(21)13-9-16/h3-4,6-7,16,18,20-21H,5,8-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: XLYLCYGROCANFV-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2-methoxyphenyl)-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2-methoxyphenyl)-5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2-methoxyphenyl)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Log P: 1.3336878
• 摩尔折射率: 122.3713 cm^3
• 极化性: 42.073956 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3442683
• LogD (pH = 7.4): -1.0642606

Provided by Chembridge

• Log P: 1.54
• LOG S: -2.3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0