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

• ChemBase编号: 773227
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: N1(Cc2c(CC)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H27N3S/c1-2-17-5-3-4-6-18(17)11-23-10-16-7-8-20(23)13-22(9-16)12-19-14-24-15-21-19/h3-6,14-16,20H,2,7-13H2,1H3/t16-,20+/m0/s1
• InChIKey: PZJDPYOLYXQHRQ-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-ethylphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-ethylphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethylbenzyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9713849
• LogD (pH = 7.4): 2.951937
• Log P: 3.7545762
• 摩尔折射率: 101.4132 cm^3
• 极化性: 39.478085 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.06
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5