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

• ChemBase编号: 372232
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: N1(C(=O)CSc2ncccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CSc1ccccn1
• InChI: InChI=1S/C18H22N4OS2/c23-18(12-25-17-3-1-2-6-19-17)22-8-14-4-5-16(22)10-21(7-14)9-15-11-24-13-20-15/h1-3,6,11,13-14,16H,4-5,7-10,12H2/t14-,16+/m0/s1
• InChIKey: BRSOUXTWQPRFDQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylsulfanyl)-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-(pyridin-2-ylsulfanyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(pyridin-2-ylthio)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.741192
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7695165
• LogD (pH = 7.4): 1.6311954
• Log P: 1.6672505
• 摩尔折射率: 101.9916 cm^3
• 极化性: 39.56033 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5