1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 840612
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nnnc1C)CC(=O)N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)Cn1nnnc1C
• InChI: InChI=1S/C20H26N6O/c1-14-21-22-23-26(14)13-20(27)25-11-15-6-7-18(25)12-24(10-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,15,18-19H,6-13H2,1H3/t15-,18+/m0/s1
• InChIKey: WBQRXKJADBXGBZ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.186613
• LogD (pH = 7.4): -0.7320004
• Log P: 1.1241649
• 摩尔折射率: 115.8944 cm^3
• 极化性: 39.2483 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: 1.75
• LOG S: -3.37
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3