(1R,5R)-6-(cyclobutylmethyl)-3-(4-methanesulfonylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 547684
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O3S/c1-26(24,25)19-9-6-17(7-10-19)20(23)22-13-16-5-8-18(14-22)21(12-16)11-15-3-2-4-15/h6-7,9-10,15-16,18H,2-5,8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: DVMXDXZSBRTGEI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methanesulfonylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methanesulfonylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[4-(methylsulfonyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.669662
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51196903
• LogD (pH = 7.4): 1.2161635
• Log P: 1.7538985
• 摩尔折射率: 103.3479 cm^3
• 极化性: 40.58245 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4