(1R,5R)-6-(2-methoxyethyl)-3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 505273
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H24N6O2/c1-26-9-8-23-10-13-6-7-14(23)12-24(11-13)18(25)16-5-3-2-4-15(16)17-19-21-22-20-17/h2-5,13-14H,6-12H2,1H3,(H,19,20,21,22)/t13-,14-/m1/s1
• InChIKey: WQCURIRGYVEEQB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[2-(1H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 4.1175475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1045375
• LogD (pH = 7.4): -1.0272028
• Log P: -1.0909733
• 摩尔折射率: 111.207 cm^3
• 极化性: 37.693104 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.9
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5