2-(pyrazin-2-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 754085
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)Cc2nccnc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cc1cnccn1
• InChI: InChI=1S/C17H21N5OS/c23-17(5-14-6-18-3-4-19-14)22-8-13-1-2-16(22)10-21(7-13)9-15-11-24-12-20-15/h3-4,6,11-13,16H,1-2,5,7-10H2/t13-,16+/m0/s1
• InChIKey: CDGGWMOZQOMGQR-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrazin-2-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(pyrazin-2-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(pyrazin-2-ylacetyl)-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): -1.0440075
• LogD (pH = 7.4): 0.020508843
• Log P: 0.08385261
• 摩尔折射率: 91.4657 cm^3
• 极化性: 35.617645 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.45
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4