(1S,5R)-6-benzyl-3-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 715256
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-27(25,26)22-11-8-19(9-12-22)13-23-14-20-7-10-21(17-23)24(16-20)15-18-5-3-2-4-6-18/h2-6,8-9,11-12,20-21H,7,10,13-17H2,1H3/t20-,21+/m0/s1
• InChIKey: ANTPDYJSQSYHTO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[4-(methylsulfonyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44978082
• LogD (pH = 7.4): 2.2153552
• Log P: 2.89663
• 摩尔折射率: 111.0884 cm^3
• 极化性: 44.07445 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5