(1S,5R)-3-[3-(benzyloxy)propyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 643388
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCOCc1ccccc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)CCCOCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-22-20-10-11-21(24(22)14-18-8-4-9-18)16-23(15-20)12-5-13-26-17-19-6-2-1-3-7-19/h1-3,6-7,18,20-21H,4-5,8-17H2/t20-,21+/m0/s1
• InChIKey: LADYXYUOIJXFJA-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(benzyloxy)propyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(benzyloxy)propyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(benzyloxy)propyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03593805
• LogD (pH = 7.4): 1.6975204
• Log P: 2.9104426
• 摩尔折射率: 104.5973 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: 3.76
• LOG S: -5.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8