(3S,5S,9R)-5-{[(3,4-difluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase编号: 456727
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)F)F)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N3O2/c18-12-4-3-10(6-13(12)19)8-20-11-7-15-17(24)21-5-1-2-14(21)16(23)22(15)9-11/h3-4,6,11,14-15,20H,1-2,5,7-9H2/t11-,14+,15-/m0/s1
• InChIKey: BCARCMHYDKWDTQ-GLQYFDAESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-{[(3,4-difluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-{[(3,4-difluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-[(3,4-difluorobenzyl)amino]octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

理论计算性质

JChem

• Acid pKa: 19.172136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1135385
• LogD (pH = 7.4): -0.4273548
• Log P: 0.66017115
• 摩尔折射率: 82.7684 cm^3
• 极化性: 31.788807 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: 1.61
• LOG S: -1.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3