3-(benzenesulfonyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 526409
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1ccccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H28N2O4S/c1-25-11-10-20-13-16-7-8-17(20)15-21(14-16)19(22)9-12-26(23,24)18-5-3-2-4-6-18/h2-6,16-17H,7-15H2,1H3/t16-,17-/m1/s1
• InChIKey: BHIRUNLZFLLDAW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(benzenesulfonyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(phenylsulfonyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.455359
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8362582
• LogD (pH = 7.4): 0.5403436
• Log P: 0.69137937
• 摩尔折射率: 101.2932 cm^3
• 极化性: 40.391937 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.82
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7