(1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 625975
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H22N4O4/c1-26-12-15-4-5-17(27-15)19(25)23-10-13-2-3-14(23)11-22(9-13)18(24)16-8-20-6-7-21-16/h4-8,13-14H,2-3,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: BTGQBDWYRHITBC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[5-(methoxymethyl)-2-furoyl]-3-(pyrazin-2-ylcarbonyl)-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): -0.42395753
• LogD (pH = 7.4): -0.4239573
• Log P: -0.4239573
• 摩尔折射率: 96.8927 cm^3
• 极化性: 36.57721 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.69
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4