(1S,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772740
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(Cc2c(cc(cc2)OC)OC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H27N3O2S/c1-24-19-6-4-16(20(7-19)25-2)10-23-9-15-3-5-18(23)12-22(8-15)11-17-13-26-14-21-17/h4,6-7,13-15,18H,3,5,8-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: UVPDCIBPWZAQJB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,4-dimethoxybenzyl)-3-(1,3-thiazol-4-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): -0.21090241
• LogD (pH = 7.4): 1.5767627
• Log P: 2.4812436
• 摩尔折射率: 104.6974 cm^3
• 极化性: 40.89513 Å^3
• 极化表面积: 37.83 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: 1.5
• LOG S: -2.2
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6