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

• ChemBase编号: 347103
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O2/c1-14-3-5-16(6-4-14)8-10-19(23)21-12-17-7-9-18(21)13-20(11-17)15(2)22/h3-6,17-18H,7-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JDRSOFVIEWLGIS-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]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methylphenyl)propan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-[3-(4-methylphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8534932
• LogD (pH = 7.4): 1.8534937
• Log P: 1.8534937
• 摩尔折射率: 90.7661 cm^3
• 极化性: 35.14852 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3