(1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 823317
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OCCO2)cc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N2O3/c24-21-17-5-6-18(23(21)12-15-2-1-3-15)14-22(13-17)11-16-4-7-19-20(10-16)26-9-8-25-19/h4,7,10,15,17-18H,1-3,5-6,8-9,11-14H2/t17-,18+/m0/s1
• InChIKey: UERPJWRHTNPHAH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39842862
• LogD (pH = 7.4): 2.044341
• Log P: 2.410591
• 摩尔折射率: 99.6458 cm^3
• 极化性: 39.122173 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4