(1S,6R)-3-methyl-9-[(2,3,4-trimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 666646
• 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(CC[C@H]1CC2)C
• Canonical SMILES: COc1c(OC)ccc(c1OC)CN1[C@H]2CCN(C[C@@H]1CC2)C
• InChI: InChI=1S/C18H28N2O3/c1-19-10-9-14-6-7-15(12-19)20(14)11-13-5-8-16(21-2)18(23-4)17(13)22-3/h5,8,14-15H,6-7,9-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: MARJFWQADGMNQA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[(2,3,4-trimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-methyl-9-[(2,3,4-trimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-methyl-9-(2,3,4-trimethoxybenzyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3288293
• LogD (pH = 7.4): -0.37243688
• Log P: 1.8740398
• 摩尔折射率: 91.7872 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