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

• ChemBase编号: 607996
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c(OCCO4)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H26N2O4/c24-20(15-5-7-18-19(10-15)27-9-8-26-18)22-12-16-4-6-17(13-22)23(21(16)25)11-14-2-1-3-14/h5,7,10,14,16-17H,1-4,6,8-9,11-13H2/t16-,17+/m0/s1
• InChIKey: GBUWCMALSMFUSY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-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): 1.7671857
• LogD (pH = 7.4): 1.7671864
• Log P: 1.7671864
• 摩尔折射率: 99.9749 cm^3
• 极化性: 38.619877 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3