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

• ChemBase编号: 586663
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)F)CCC3
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1)F
• InChI: InChI=1S/C18H22FN3O2/c1-11-4-5-14(19)12(7-11)9-20-13-8-16-18(24)21-6-2-3-15(21)17(23)22(16)10-13/h4-5,7,13,15-16,20H,2-3,6,8-10H2,1H3/t13-,15+,16-/m0/s1
• InChIKey: DECRWBNCQLCDGF-IMJJTQAJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-{[(2-fluoro-5-methylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-{[(2-fluoro-5-methylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-[(2-fluoro-5-methylbenzyl)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): -1.5422887
• LogD (pH = 7.4): 0.18843788
• Log P: 1.0308906
• 摩尔折射率: 87.5932 cm^3
• 极化性: 33.79927 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: 2.03
• LOG S: -1.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3