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

• ChemBase编号: 833639
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-9-17(10-21(11-20)28-2)22(26)25-13-16-6-7-19(25)15-24(12-16)14-18-5-3-4-8-23-18/h3-5,8-11,16,19H,6-7,12-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: JUANCUCEGROSJD-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,5-dimethoxybenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-dimethoxybenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,5-dimethoxybenzoyl)-3-(pyridin-2-ylmethyl)-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): 0.2942651
• LogD (pH = 7.4): 1.7623577
• Log P: 1.961374
• 摩尔折射率: 107.6612 cm^3
• 极化性: 41.69014 Å^3
• 极化表面积: 54.9 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: 2.15
• LOG S: -2.52
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5