4-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-1-(3-chlorophenyl)piperazin-2-one

• ChemBase编号: 644965
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N1(C(=O)CN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H24ClN3O2/c20-15-2-1-3-17(11-15)23-9-8-22(13-19(23)25)18(24)6-7-21-12-14-4-5-16(21)10-14/h1-3,11,14,16H,4-10,12-13H2/t14-,16+/m1/s1
• InChIKey: FCNQSPMFLAGLIT-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.299661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8704634
• LogD (pH = 7.4): -0.744398
• Log P: 1.5560192
• 摩尔折射率: 97.2535 cm^3
• 极化性: 37.89619 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.45
• LOG S: -3.93
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4