(1S,5R)-6-propyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 346211
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(c(c(cc1)OC)OC)OC)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-5-10-22-16-8-6-15(20(22)23)12-21(13-16)11-14-7-9-17(24-2)19(26-4)18(14)25-3/h7,9,15-16H,5-6,8,10-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: XGHRAZCEFAEXBV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-(2,3,4-trimethoxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4247975
• LogD (pH = 7.4): 1.3430974
• Log P: 2.0786288
• 摩尔折射率: 100.8076 cm^3
• 极化性: 39.42169 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.62
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7