1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 606223
• 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)CCc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCc1ccccc1C
• InChI: InChI=1S/C24H28N2O2/c1-18-7-5-6-8-20(18)12-14-23(27)26-16-19-11-13-22(26)17-25(15-19)24(28)21-9-3-2-4-10-21/h2-10,19,22H,11-17H2,1H3/t19-,22+/m0/s1
• InChIKey: CBJTWHCMHRKEAL-SIKLNZKXSA-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]-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylphenyl)propan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[3-(2-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): 3.7076676
• LogD (pH = 7.4): 3.707668
• Log P: 3.707668
• 摩尔折射率: 111.4366 cm^3
• 极化性: 42.68898 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4