4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 616437
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H22N2O3/c1-24-16-4-2-3-15(11-16)21-8-7-20(12-18(21)22)19(23)17-10-13-5-6-14(17)9-13/h2-6,11,13-14,17H,7-10,12H2,1H3/t13-,14+,17+/m1/s1
• InChIKey: RFSVWAJTUSNHTQ-KEYYUXOJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297604
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2815424
• LogD (pH = 7.4): 1.281543
• Log P: 1.281543
• 摩尔折射率: 91.2441 cm^3
• 极化性: 34.92732 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: 2.12
• LOG S: -3.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3