(1S,5R)-3-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 603083
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3cc4c(OCO4)cc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H26N2O5/c1-14(2)7-8-23-16-4-3-15(21(23)25)10-22(11-16)20(24)12-26-17-5-6-18-19(9-17)28-13-27-18/h5-7,9,15-16H,3-4,8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: VHEFYVXOHOWEJD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1,3-benzodioxol-5-yloxy)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.564981
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6761165
• LogD (pH = 7.4): 1.6761167
• Log P: 1.6761167
• 摩尔折射率: 102.6512 cm^3
• 极化性: 40.006374 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.23
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5