1-(4-methoxyphenyl)-4-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-2-one

• ChemBase编号: 373139
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C20H24N2O3/c1-25-15-6-4-14(5-7-15)22-9-8-21(11-16(22)23)20(24)19-17-12-2-3-13(10-12)18(17)19/h4-7,12-13,17-19H,2-3,8-11H2,1H3/t12-,13+,17+,18-,19-
• InChIKey: IXZMJJRWZAPIBE-LJVAIEIZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[(1R*,2S*,3r,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.308148
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3092072
• LogD (pH = 7.4): 1.3092083
• Log P: 1.3092084
• 摩尔折射率: 92.8215 cm^3
• 极化性: 36.285244 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3