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

• ChemBase编号: 533233
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3cc(ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-3-2-4-16(9-15)10-20(26)25-13-17-5-6-18(25)14-24(12-17)21(27)19-11-22-7-8-23-19/h2-4,7-9,11,17-18H,5-6,10,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: CTKWCVFWAFTLCB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methylphenyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methylphenyl)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): 1.2136046
• LogD (pH = 7.4): 1.2136049
• Log P: 1.213605
• 摩尔折射率: 102.1498 cm^3
• 极化性: 39.063942 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.84
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3