(1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 776068
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O2/c1-2-7-20-11-15-3-5-16(20)12-19(10-15)9-14-4-6-17-18(8-14)22-13-21-17/h4,6,8,15-16H,2-3,5,7,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: GTIFSDLOGANNCP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(1,3-benzodioxol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87911385
• LogD (pH = 7.4): 1.1608751
• Log P: 2.834412
• 摩尔折射率: 87.5117 cm^3
• 极化性: 34.64333 Å^3
• 极化表面积: 24.94 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: 3.01
• LOG S: -2.97
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4