1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 511824
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1sccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1cccs1
• InChI: InChI=1S/C18H22N4OS/c23-18(6-5-16-2-1-9-24-16)22-12-14-3-4-15(22)13-21(11-14)17-10-19-7-8-20-17/h1-2,7-10,14-15H,3-6,11-13H2/t14-,15+/m0/s1
• InChIKey: XJIYIZMAUWJDHL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-[3-(2-thienyl)propanoyl]-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): 2.0761828
• LogD (pH = 7.4): 2.0762908
• Log P: 2.0762923
• 摩尔折射率: 94.9958 cm^3
• 极化性: 36.09943 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4