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

• ChemBase编号: 503882
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(c(c1)OC)OC)Cl)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C19H27ClN2O3/c1-4-7-22-15-6-5-14(19(22)23)11-21(12-15)10-13-8-16(20)18(25-3)17(9-13)24-2/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: UJCFYRLPYYMNAV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4,5-dimethoxybenzyl)-6-propyl-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): 0.62003773
• LogD (pH = 7.4): 2.336448
• Log P: 2.840345
• 摩尔折射率: 99.1492 cm^3
• 极化性: 38.799847 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6