(1S,5R)-6-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 553114
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(c(c(c1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H29ClN2O2/c1-4-23-18-9-15(8-17(20)19(18)24-5-2)12-22-11-14-6-7-16(22)13-21(3)10-14/h8-9,14,16H,4-7,10-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: WOIYOEAQFCAPIZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-4,5-diethoxybenzyl)-3-methyl-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): -0.38552582
• LogD (pH = 7.4): 1.1495312
• Log P: 3.3341663
• 摩尔折射率: 99.7006 cm^3
• 极化性: 39.09951 Å^3
• 极化表面积: 24.94 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: 3.67
• LOG S: -3.9
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6