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

• ChemBase编号: 417170
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C22H26N2O3/c1-27-20-9-5-16(6-10-20)17-14-18-7-8-19(15-17)24(18)22(26)11-13-23-12-3-2-4-21(23)25/h2-6,9-10,12,17-19H,7-8,11,13-15H2,1H3/t17-,18+,19-
• InChIKey: XUTFWYTWUSSUNL-REPLKXPHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2347927
• LogD (pH = 7.4): 2.2347932
• Log P: 2.2347932
• 摩尔折射率: 105.4718 cm^3
• 极化性: 40.215244 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5