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

• ChemBase编号: 605047
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1scnc1C
• InChI: InChI=1S/C18H23N5OS/c1-13-16(25-12-21-13)4-5-18(24)23-10-14-2-3-15(23)11-22(9-14)17-8-19-6-7-20-17/h6-8,12,14-15H,2-5,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: IGONCRIGFFXKGM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(2-pyrazinyl)-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): 1.0855705
• LogD (pH = 7.4): 1.0860077
• Log P: 1.0860133
• 摩尔折射率: 97.6899 cm^3
• 极化性: 36.99888 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.84
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4