1-[(3-methylphenyl)methyl]-4-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazine

• ChemBase编号: 376377
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C21H28N2O/c1-14-3-2-4-15(11-14)13-22-7-9-23(10-8-22)21(24)20-18-16-5-6-17(12-16)19(18)20/h2-4,11,16-20H,5-10,12-13H2,1H3/t16-,17+,18+,19-,20-
• InChIKey: CDORRSRMXFTKEJ-AJRUKDSQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[(1R*,2S*,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3600973
• LogD (pH = 7.4): 2.7769814
• Log P: 2.9470673
• 摩尔折射率: 96.5534 cm^3
• 极化性: 37.702515 Å^3
• 极化表面积: 23.55 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: 3.51
• LOG S: -4.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3