1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 531974
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H28N2O3/c1-15(23)21-12-17-6-9-18(14-21)22(13-17)20(24)5-3-4-16-7-10-19(25-2)11-8-16/h7-8,10-11,17-18H,3-6,9,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: QRCKUYVGHMLZFM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-[4-(4-methoxyphenyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6269692
• LogD (pH = 7.4): 1.6269697
• Log P: 1.6269697
• 摩尔折射率: 96.7891 cm^3
• 极化性: 37.74625 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: 2.37
• LOG S: -3.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5