3-methanesulfonyl-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 467835
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)CCS(=O)(=O)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C20H30N2O3S/c1-26(24,25)13-11-20(23)22-15-18-9-10-19(22)16-21(14-18)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+/m0/s1
• InChIKey: ZRKIKULWIUVKJK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-methanesulfonyl-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(methylsulfonyl)propanoyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2395124
• LogD (pH = 7.4): 0.50105035
• Log P: 1.0815318
• 摩尔折射率: 104.6897 cm^3
• 极化性: 41.48626 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.72
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7