4-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 415852
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H29N3O2/c1-15-9-16(2)11-19(10-15)24-8-7-23(14-21(24)26)20(25)5-6-22-13-17-3-4-18(22)12-17/h9-11,17-18H,3-8,12-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: SRQFJXWVXIHZGS-MSOLQXFVSA-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-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-{3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302319
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4476652
• LogD (pH = 7.4): -0.32159987
• Log P: 1.9788172
• 摩尔折射率: 102.5311 cm^3
• 极化性: 39.54131 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: 2.64
• LOG S: -4.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4