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

• ChemBase编号: 658539
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(c(OC)ccc3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-10-6-9-19(22(21)28-2)15-24-13-17-11-12-20(24)16-25(14-17)23(26)18-7-4-3-5-8-18/h3-10,17,20H,11-16H2,1-2H3/t17-,20-/m1/s1
• InChIKey: RNLBBWNZJLFVNS-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(2,3-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(2,3-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(2,3-dimethoxybenzyl)-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): 1.081055
• LogD (pH = 7.4): 2.7287297
• Log P: 3.0975745
• 摩尔折射率: 110.3403 cm^3
• 极化性: 42.589363 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5