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

• ChemBase编号: 484379
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: [C@@H]1(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C19H24FN3O2/c20-15-3-1-2-12(8-15)10-22-6-7-23(11-16(22)24)19(25)17-13-4-5-14(9-13)18(17)21/h1-3,8,13-14,17-18H,4-7,9-11,21H2/t13-,14+,17-,18+/m1/s1
• InChIKey: HGVLOJAQDSYRGI-NONVJHHQSA-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-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2315278
• LogD (pH = 7.4): -1.2489209
• Log P: 0.75061345
• 摩尔折射率: 91.8117 cm^3
• 极化性: 35.707684 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 0.87
• LOG S: -2.46
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3