4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 695701
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H28N2O3S/c23-20(18-8-10-26(24,25)11-9-18)22-14-17-6-7-19(22)15-21(13-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t17-,19+/m0/s1
• InChIKey: WGXOMEPSWZCKQP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (1S*,5R*)-3-benzyl-6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9382055
• LogD (pH = 7.4): 0.60548407
• Log P: 0.8586057
• 摩尔折射率: 102.8486 cm^3
• 极化性: 40.833553 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3