(3S,5R,9R)-11-[(3-fluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 730878
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cc(F)ccc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c18-12-3-1-2-11(6-12)8-19-4-5-20-15(10-19)17(24)21-9-13(22)7-14(21)16(20)23/h1-3,6,13-15,22H,4-5,7-10H2/t13-,14+,15-/m1/s1
• InChIKey: GEWFBYDFUDFNHY-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-[(3-fluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-[(3-fluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-(3-fluorobenzyl)-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.795991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2998428
• LogD (pH = 7.4): -0.40652543
• Log P: -0.3669073
• 摩尔折射率: 84.629 cm^3
• 极化性: 32.705082 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: 0.52
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2