1-(3,5-dimethylphenyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-2-one

• ChemBase编号: 849995
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-15-10-16(2)12-18(11-15)24-9-8-23(14-21(24)25)22(26)20-13-19(20)17-6-4-3-5-7-17/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: LJQKJOBZSRYDCT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301996
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2493522
• LogD (pH = 7.4): 3.2493522
• Log P: 3.2493522
• 摩尔折射率: 101.8933 cm^3
• 极化性: 39.131622 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3