(1R,5R)-3-(2,3-dimethoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 656045
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-23-10-9-20-11-14-7-8-15(20)13-21(12-14)19(22)16-5-4-6-17(24-2)18(16)25-3/h4-6,14-15H,7-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: FAIKEHKDEKNONM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,3-dimethoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,3-dimethoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2,3-dimethoxybenzoyl)-6-(2-methoxyethyl)-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): -1.2542586
• LogD (pH = 7.4): 0.5187139
• Log P: 1.326126
• 摩尔折射率: 96.7712 cm^3
• 极化性: 37.38835 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6