(1S,5R)-6-(cyclobutylmethyl)-3-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 620226
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1c(C)cccc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccccc1C
• InChI: InChI=1S/C20H28N2O/c1-15-5-2-3-8-17(15)12-21-13-18-9-10-19(14-21)22(20(18)23)11-16-6-4-7-16/h2-3,5,8,16,18-19H,4,6-7,9-14H2,1H3/t18-,19+/m0/s1
• InChIKey: RXOAZYBFTBLIDV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5262406
• LogD (pH = 7.4): 2.2755089
• Log P: 3.4108796
• 摩尔折射率: 93.7296 cm^3
• 极化性: 36.592617 Å^3
• 极化表面积: 23.55 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: 3.5
• LOG S: -4.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4