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

• ChemBase编号: 731943
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1csc(n1)C
• InChI: InChI=1S/C17H21N5OS/c1-12-20-14(11-24-12)6-17(23)22-9-13-2-3-15(22)10-21(8-13)16-7-18-4-5-19-16/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: XPYKELKDBYKKBN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.88508356
• LogD (pH = 7.4): 0.8865316
• Log P: 0.88655007
• 摩尔折射率: 92.628 cm^3
• 极化性: 35.165455 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.47
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3