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

• ChemBase编号: 663004
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nc(nn3)c3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N6O3S/c1-27(25,26)21-9-13-7-8-15(11-21)22(10-13)16(24)12-23-19-17(18-20-23)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m0/s1
• InChIKey: PZECTDYMHVVEJY-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72842556
• LogD (pH = 7.4): 0.72842556
• Log P: 0.72842556
• 摩尔折射率: 122.0801 cm^3
• 极化性: 39.203075 Å^3
• 极化表面积: 101.29 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.11
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3