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

• ChemBase编号: 371755
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)S(=O)(=O)C)C1CCC1
• InChI: InChI=1S/C20H28N2O3S/c1-26(24,25)19-9-6-15(7-10-19)11-21-12-16-5-8-18(21)14-22(13-16)20(23)17-3-2-4-17/h6-7,9-10,16-18H,2-5,8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: YZCLDFISMOBBIN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[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): 1.044611
• LogD (pH = 7.4): 1.6084032
• Log P: 1.6234161
• 摩尔折射率: 102.7472 cm^3
• 极化性: 40.794353 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.9
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4