(1S,5R)-6-(2,4-dimethoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543888
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-7-8-20(21(10-19)28-2)22(26)25-14-17-5-6-18(25)15-24(13-17)12-16-4-3-9-23-11-16/h3-4,7-11,17-18H,5-6,12-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DTBGUMGPYOAMHD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,4-dimethoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,4-dimethoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,4-dimethoxybenzoyl)-3-(pyridin-3-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): -0.28912577
• LogD (pH = 7.4): 1.4126276
• Log P: 1.8799021
• 摩尔折射率: 108.1834 cm^3
• 极化性: 41.69076 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: 1.82
• LOG S: -2.23
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5