1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 398228
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c27-23(13-7-10-19-8-3-1-4-9-19)26-17-20-14-15-22(26)18-25(16-20)24(28)21-11-5-2-6-12-21/h1-6,8-9,11-12,20,22H,7,10,13-18H2/t20-,22+/m0/s1
• InChIKey: QOSRVYSMYSPRLD-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-(4-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): 3.638815
• LogD (pH = 7.4): 3.6388154
• Log P: 3.6388154
• 摩尔折射率: 110.9964 cm^3
• 极化性: 42.76723 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5