(1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 713707
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCN(c2c(cc(cc2)F)C)CC1)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C23H32FN3O/c1-16-12-19(24)5-7-22(16)25-10-8-20(9-11-25)26-14-18-4-6-21(15-26)27(23(18)28)13-17-2-3-17/h5,7,12,17-18,20-21H,2-4,6,8-11,13-15H2,1H3/t18-,21+/m0/s1
• InChIKey: PMRSKKKMYQNYPR-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.082811214
• LogD (pH = 7.4): 1.6652204
• Log P: 3.3024662
• 摩尔折射率: 110.682 cm^3
• 极化性: 42.171135 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4