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

• ChemBase编号: 388782
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)Cn2nnnc2)[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)Cn1cnnn1
• InChI: InChI=1S/C19H24N6O/c26-19(12-24-13-20-21-22-24)25-10-14-5-6-17(25)11-23(9-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,13-14,17-18H,5-12H2/t14-,17+/m0/s1
• InChIKey: YUFMYPQTYGOQSP-WMLDXEAASA-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-(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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1H-tetrazol-1-ylacetyl)-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): -2.3096774
• LogD (pH = 7.4): -0.8550651
• Log P: 1.0011002
• 摩尔折射率: 111.4537 cm^3
• 极化性: 37.488808 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: 2.02
• LOG S: -3.5
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3