(1S,5R)-6-methyl-3-[2-(4-phenylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 707400
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(c4ccccc4)cc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-23-20-12-11-19(22(23)26)14-24(15-20)21(25)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3/t19-,20+/m0/s1
• InChIKey: NNGWOMNMLCYCRE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(4-phenylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(4-phenylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-biphenylylacetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6562986
• LogD (pH = 7.4): 2.6562986
• Log P: 2.6562986
• 摩尔折射率: 101.6621 cm^3
• 极化性: 40.671455 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: 2.91
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3