1-[(1R,5R)-6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 504101
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3cc(c(c(c3)OC)OC)Cl)C[C@H](C1)CC2
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H25ClN2O3/c1-12(22)20-8-13-4-5-15(11-20)21(9-13)10-14-6-16(19)18(24-3)17(7-14)23-2/h6-7,13,15H,4-5,8-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: KMLSPDSNESERBO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(3-chloro-4,5-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): 0.28680938
• LogD (pH = 7.4): 1.6860397
• Log P: 1.8474448
• 摩尔折射率: 94.4746 cm^3
• 极化性: 36.96336 Å^3
• 极化表面积: 42.01 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: 2.42
• LOG S: -3.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4