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

• ChemBase编号: 836442
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CSc1scc(n1)C
• InChI: InChI=1S/C17H21N5OS2/c1-12-10-24-17(20-12)25-11-16(23)22-8-13-2-3-14(22)9-21(7-13)15-6-18-4-5-19-15/h4-6,10,13-14H,2-3,7-9,11H2,1H3/t13-,14+/m0/s1
• InChIKey: AOHMKPPPSBIAID-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.71078
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3502243
• LogD (pH = 7.4): 1.3503716
• Log P: 1.3503735
• 摩尔折射率: 100.3076 cm^3
• 极化性: 38.24703 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: 2.48
• LOG S: -4.06
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4