1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 426564
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN2CCOCC2)[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)CN1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c1-24-19-6-2-15(3-7-19)16-12-17-4-5-18(13-16)22(17)20(23)14-21-8-10-25-11-9-21/h2-3,6-7,16-18H,4-5,8-14H2,1H3/t16-,17+,18-
• InChIKey: PCRHDDQJHOAWQG-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethanone
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-(4-morpholinylacetyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2709299
• LogD (pH = 7.4): 1.7187964
• Log P: 1.7289114
• 摩尔折射率: 96.893 cm^3
• 极化性: 38.025578 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.54
• LOG S: -3.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4