3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-4-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 772145
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CC2N(Cc3cc(ccc3)C)CCNC2=O)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1C[C@@H]2C[C@@H]1CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-14-3-2-4-15(9-14)12-22-8-7-21-20(25)18(22)11-19(24)23-13-16-5-6-17(23)10-16/h2-4,9,16-18H,5-8,10-13H2,1H3,(H,21,25)/t16-,17-,18?/m0/s1
• InChIKey: UYCAYPRNAVVRAC-UBFHEZILSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-4-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-4-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}-4-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.365128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41057903
• LogD (pH = 7.4): 1.4594864
• Log P: 1.5201908
• 摩尔折射率: 97.1735 cm^3
• 极化性: 37.786957 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: 2.42
• LOG S: -3.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4