(1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 687343
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-16(26-12(2)21-11)18(25)23-9-13-3-4-14(23)10-22(8-13)17(24)15-7-19-5-6-20-15/h5-7,13-14H,3-4,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SVAOPOBMRDOBNK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(2-pyrazinylcarbonyl)-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): -0.23440368
• LogD (pH = 7.4): -0.2343158
• Log P: -0.23431468
• 摩尔折射率: 97.0819 cm^3
• 极化性: 36.641857 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.39
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2