(1S,5R)-3-[2-(4-methanesulfonylphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 544609
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(S(=O)(=O)C)cc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-3-10-21-16-7-6-15(19(21)23)12-20(13-16)18(22)11-14-4-8-17(9-5-14)26(2,24)25/h4-5,8-9,15-16H,3,6-7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: HABAJOVTJSFANC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-methanesulfonylphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-methanesulfonylphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[4-(methylsulfonyl)phenyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7287119
• LogD (pH = 7.4): 0.72871226
• Log P: 0.72871226
• 摩尔折射率: 99.8021 cm^3
• 极化性: 39.39281 Å^3
• 极化表面积: 74.76 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: 0.5
• LOG S: -2.39
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5