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

• ChemBase编号: 524846
• 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)NCc1cc(F)ccc1)CCC3
• Canonical SMILES: Fc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H20FN3O2/c18-12-4-1-3-11(7-12)9-19-13-8-15-17(23)20-6-2-5-14(20)16(22)21(15)10-13/h1,3-4,7,13-15,19H,2,5-6,8-10H2/t13-,14+,15-/m0/s1
• InChIKey: OONOTDVEFNMYME-ZNMIVQPWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-{[(3-fluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-{[(3-fluorophenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-[(3-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: 19.172136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3593311
• LogD (pH = 7.4): -0.72508365
• Log P: 0.5174692
• 摩尔折射率: 82.552 cm^3
• 极化性: 32.041695 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: -0.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3