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

• ChemBase编号: 414040
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(OC)cc(cc1OC)OC
• InChI: InChI=1S/C20H32N2O3/c1-5-8-22-12-15-6-7-16(22)13-21(11-15)14-18-19(24-3)9-17(23-2)10-20(18)25-4/h9-10,15-16H,5-8,11-14H2,1-4H3/t15-,16+/m0/s1
• InChIKey: RUNNKAVDPSQJGV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0334258
• LogD (pH = 7.4): 1.0755371
• Log P: 2.738165
• 摩尔折射率: 101.1344 cm^3
• 极化性: 39.730957 Å^3
• 极化表面积: 34.17 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: 2.54
• LOG S: -2.9
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7