2-(4-methanesulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 712967
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-3-10-20-12-16-4-7-17(20)14-21(13-16)19(22)11-15-5-8-18(9-6-15)25(2,23)24/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: WYLRADXQAYESIP-IAGOWNOFSA-N

名称和登记号

名称

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

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): -1.8503858
• LogD (pH = 7.4): -0.29556474
• Log P: 1.3882482
• 摩尔折射率: 100.1289 cm^3
• 极化性: 39.680973 Å^3
• 极化表面积: 57.69 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: 1.48
• LOG S: -3.12
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5