(3S,5S,9R)-5-{[(2-fluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase编号: 437736
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c(F)cccc1)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NCc1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c18-13-5-2-1-4-11(13)9-19-12-8-15-17(23)20-7-3-6-14(20)16(22)21(15)10-12/h1-2,4-5,12,14-15,19H,3,6-10H2/t12-,14+,15-/m0/s1
• InChIKey: WHVCHPNHKQXVOS-CFVMTHIKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-{[(2-fluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-{[(2-fluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-[(2-fluorobenzyl)amino]octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

理论计算性质

JChem

• Acid pKa: 19.172134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0363069
• LogD (pH = 7.4): -0.30407238
• Log P: 0.5174692
• 摩尔折射率: 82.552 cm^3
• 极化性: 32.04157 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -0.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3