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

• ChemBase编号: 342704
• 分子式: C17H24Cl2N2O2
• 平均质量: 359.29066
• 单一同位素质量: 358.12148338
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H24Cl2N2O2/c1-20-7-11-4-5-12(9-20)21(8-11)10-13-14(18)6-15(22-2)17(23-3)16(13)19/h6,11-12H,4-5,7-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: PDFGVZSFTGHMET-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-dichloro-3,4-dimethoxybenzyl)-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): -0.39968517
• LogD (pH = 7.4): 1.0731804
• Log P: 3.224595
• 摩尔折射率: 95.0082 cm^3
• 极化性: 37.31444 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: 3.53
• LOG S: -3.83
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4