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

• ChemBase编号: 473979
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3sccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-18(6-5-16-2-1-9-26-16)23-12-14-3-4-15(23)13-22(11-14)19(25)17-10-20-7-8-21-17/h1-2,7-10,14-15H,3-6,11-13H2/t14-,15+/m0/s1
• InChIKey: VCKOLPGLMZMBGT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-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): 1.057633
• LogD (pH = 7.4): 1.0576336
• Log P: 1.0576336
• 摩尔折射率: 98.7535 cm^3
• 极化性: 37.830944 Å^3
• 极化表面积: 66.4 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: 0.88
• LOG S: -2.65
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4