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

• ChemBase编号: 372530
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCC3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCC1CCCC1
• InChI: InChI=1S/C22H30N2O2/c25-21(13-11-17-6-4-5-7-17)24-15-18-10-12-20(24)16-23(14-18)22(26)19-8-2-1-3-9-19/h1-3,8-9,17-18,20H,4-7,10-16H2/t18-,20+/m0/s1
• InChIKey: MHYWKWIGVSEWLK-AZUAARDMSA-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-cyclopentylpropan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-cyclopentylpropan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-(3-cyclopentylpropanoyl)-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): 3.2174406
• LogD (pH = 7.4): 3.217442
• Log P: 3.217442
• 摩尔折射率: 102.8498 cm^3
• 极化性: 39.804462 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: 3.1
• LOG S: -4.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4