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

• ChemBase编号: 534825
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-29-22-9-5-6-18(14-22)11-13-23(27)26-16-19-10-12-21(26)17-25(15-19)24(28)20-7-3-2-4-8-20/h2-9,14,19,21H,10-13,15-17H2,1H3/t19-,21+/m0/s1
• InChIKey: WSNLNUXPYNYGEP-PZJWPPBQSA-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-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.036575
• LogD (pH = 7.4): 3.0365756
• Log P: 3.0365756
• 摩尔折射率: 112.8586 cm^3
• 极化性: 43.436428 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5