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

• ChemBase编号: 400480
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)CSc2oc(nn2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CSc1nnc(o1)C
• InChI: InChI=1S/C18H23N5O2S/c1-13-20-21-18(25-13)26-12-17(24)23-10-15-4-5-16(23)11-22(9-15)8-14-3-2-6-19-7-14/h2-3,6-7,15-16H,4-5,8-12H2,1H3/t15-,16+/m0/s1
• InChIKey: IXYJSTQCRHXMIL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.66283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0694659
• LogD (pH = 7.4): -0.36119878
• Log P: 0.121282764
• 摩尔折射率: 101.8315 cm^3
• 极化性: 38.702312 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.2
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5