(3S,5R,9R)-5-hydroxy-11-[(4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 574609
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1ccc(cc1)C
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O3/c1-12-2-4-13(5-3-12)9-19-6-7-20-16(11-19)18(24)21-10-14(22)8-15(21)17(20)23/h2-5,14-16,22H,6-11H2,1H3/t14-,15+,16-/m1/s1
• InChIKey: FZEVVXTWQRMMMJ-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-[(4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-5-hydroxy-11-[(4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-(4-methylbenzyl)octahydro-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): -1.5458896
• LogD (pH = 7.4): -0.15409526
• Log P: 0.0038121666
• 摩尔折射率: 89.4538 cm^3
• 极化性: 34.741608 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: 1.53
• LOG S: 0.36
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2