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

• ChemBase编号: 697940
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H26N4O2/c1-27-19-4-2-3-16(11-19)6-8-21(26)25-14-17-5-7-18(25)15-24(13-17)20-12-22-9-10-23-20/h2-4,9-12,17-18H,5-8,13-15H2,1H3/t17-,18+/m0/s1
• InChIKey: NNGASGHCBFXGRX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3-methoxyphenyl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-methoxyphenyl)propanoyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.00563
• LogD (pH = 7.4): 2.0057383
• Log P: 2.0057397
• 摩尔折射率: 104.4151 cm^3
• 极化性: 39.953503 Å^3
• 极化表面积: 58.56 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: 2.44
• LOG S: -3.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5