4-{2-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 700360
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CN2CC(=O)NCC2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C20H27N3O3/c1-26-18-6-2-14(3-7-18)15-10-16-4-5-17(11-15)23(16)20(25)13-22-9-8-21-19(24)12-22/h2-3,6-7,15-17H,4-5,8-13H2,1H3,(H,21,24)/t15-,16+,17-
• InChIKey: JEYBUASWZZYRMY-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-{2-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-{2-[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.268184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5358116
• LogD (pH = 7.4): 0.66861784
• Log P: 0.67060363
• 摩尔折射率: 98.653 cm^3
• 极化性: 38.549225 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4