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

• ChemBase编号: 782480
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1c(cc(cc1)C)C
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-3-4-14(13(2)7-12)9-20-5-6-21-17(11-20)19(25)22-10-15(23)8-16(22)18(21)24/h3-4,7,15-17,23H,5-6,8-11H2,1-2H3/t15-,16+,17-/m1/s1
• InChIKey: HUYBPXDRKIYPRX-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-(2,4-dimethylbenzyl)-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): -1.2722224
• LogD (pH = 7.4): 0.267461
• Log P: 0.51723355
• 摩尔折射率: 94.495 cm^3
• 极化性: 36.502968 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: 1.98
• LOG S: 0.12
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2