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

• ChemBase编号: 860266
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C18H28N2O3/c1-19-9-13-5-7-15(12-19)20(10-13)11-14-6-8-16(21-2)18(23-4)17(14)22-3/h6,8,13,15H,5,7,9-12H2,1-4H3/t13-,15+/m0/s1
• InChIKey: ASPJOMIRRNJYTQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-(2,3,4-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): -2.0639155
• LogD (pH = 7.4): -0.32940292
• Log P: 1.8588345
• 摩尔折射率: 91.8618 cm^3
• 极化性: 36.049084 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.83
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5