1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methyl-3-phenylbutan-1-one

• ChemBase编号: 592709
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-15(23)21-12-16-9-10-18(14-21)22(13-16)19(24)11-20(2,3)17-7-5-4-6-8-17/h4-8,16,18H,9-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: XECHEMHICMOAMM-FUHWJXTLSA-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-methyl-3-phenylbutan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methyl-3-phenylbutan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-(3-methyl-3-phenylbutanoyl)-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): 1.9271375
• LogD (pH = 7.4): 1.9271386
• Log P: 1.9271386
• 摩尔折射率: 94.7486 cm^3
• 极化性: 37.067287 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: 2.75
• LOG S: -3.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3