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

• ChemBase编号: 488585
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(occ2)cc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H26N2O2/c24-21-18-5-6-19(23(21)12-15-2-1-3-15)14-22(13-18)11-16-4-7-20-17(10-16)8-9-25-20/h4,7-10,15,18-19H,1-3,5-6,11-14H2/t18-,19+/m0/s1
• InChIKey: MRWBVKRNRJEZGQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-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): 0.68322724
• LogD (pH = 7.4): 2.433793
• Log P: 3.0565817
• 摩尔折射率: 97.5295 cm^3
• 极化性: 39.203648 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.65
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4