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

• ChemBase编号: 353132
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H]3N(C2=O)C[C@@H](C3)O)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H23N3O5S/c1-11-3-4-12(2)16(7-11)27(25,26)19-5-6-20-15(10-19)18(24)21-9-13(22)8-14(21)17(20)23/h3-4,7,13-15,22H,5-6,8-10H2,1-2H3/t13-,14+,15-/m1/s1
• InChIKey: NFWVYMFPBCSINK-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-(2,5-dimethylbenzenesulfonyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-(2,5-dimethylbenzenesulfonyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-[(2,5-dimethylphenyl)sulfonyl]-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: 14.793546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37078032
• LogD (pH = 7.4): -0.37078032
• Log P: -0.37078032
• 摩尔折射率: 97.9036 cm^3
• 极化性: 38.5167 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.78
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 1