4-(benzyloxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one

• ChemBase编号: 693268
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCCOCc2ccccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCCOCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-22(7-4-12-26-17-19-5-2-1-3-6-19)24-15-20-10-11-21(16-24)23(14-20)13-18-8-9-18/h1-3,5-6,18,20-21H,4,7-17H2/t20-,21-/m1/s1
• InChIKey: XYTVQVDKXTWBTM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• 别名: (1R*,5R*)-3-[4-(benzyloxy)butanoyl]-6-(cyclopropylmethyl)-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): -0.6138091
• LogD (pH = 7.4): 0.8510492
• Log P: 2.6908724
• 摩尔折射率: 104.5932 cm^3
• 极化性: 41.034424 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8