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

• ChemBase编号: 839346
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCCCc3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCCCc1ccccc1
• InChI: InChI=1S/C19H28N2O3S/c1-25(23,24)20-13-17-11-12-18(15-20)21(14-17)19(22)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3/t17-,18+/m0/s1
• InChIKey: JDLZNMQJBRXUFK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7242478
• LogD (pH = 7.4): 1.7242485
• Log P: 1.7242485
• 摩尔折射率: 98.5279 cm^3
• 极化性: 39.260708 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.43
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5