(1S,6R)-3-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 451690
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C21H28FN3O2/c22-17-3-1-15(2-4-17)11-16-7-9-24(10-8-16)21(27)14-25-13-19-6-5-18(23-19)12-20(25)26/h1-4,16,18-19,23H,5-14H2/t18-,19+/m1/s1
• InChIKey: WMQSYJUAPYEMBI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(4-fluorobenzyl)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.476624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7164476
• LogD (pH = 7.4): -0.895815
• Log P: 1.4931864
• 摩尔折射率: 101.3086 cm^3
• 极化性: 39.30635 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4