4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 631089
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: [C@@H]1(C(=O)N2CC(=O)N(CC2)c2ccccc2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N1CCN(C(=O)C1)c1ccccc1)C2
• InChI: InChI=1S/C18H23N3O2/c19-17-13-7-6-12(10-13)16(17)18(23)20-8-9-21(15(22)11-20)14-4-2-1-3-5-14/h1-5,12-13,16-17H,6-11,19H2/t12-,13+,16-,17+/m1/s1
• InChIKey: NIYIBPKXVMJOMP-GFOFROLCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4407446
• LogD (pH = 7.4): -1.4581375
• Log P: 0.54139686
• 摩尔折射率: 86.7603 cm^3
• 极化性: 34.172897 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.21
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2