2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 441238
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CSCC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CSCC1CC1
• InChI: InChI=1S/C18H24N4O2S/c23-17(12-25-11-13-1-2-13)22-9-14-3-4-15(22)10-21(8-14)18(24)16-7-19-5-6-20-16/h5-7,13-15H,1-4,8-12H2/t14-,15+/m0/s1
• InChIKey: OZZGIMLKELBYSU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[(cyclopropylmethyl)thio]acetyl}-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15621747
• LogD (pH = 7.4): 0.15621772
• Log P: 0.15621772
• 摩尔折射率: 96.8581 cm^3
• 极化性: 37.43495 Å^3
• 极化表面积: 66.4 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: 0.52
• LOG S: -2.27
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5