(3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 616523
• 分子式: C19H20ClN3O3S
• 平均质量: 405.8984
• 单一同位素质量: 405.0913902
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc(cc1)Cl)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H20ClN3O3S/c20-17-6-5-14(27-17)9-21-12-8-16-18(25)22-15(19(26)23(16)10-12)7-11-1-3-13(24)4-2-11/h1-6,12,15-16,21,24H,7-10H2,(H,22,25)/t12-,15-,16-/m0/s1
• InChIKey: ZGYPTCOGWJLETI-RCBQFDQVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-{[(5-chloro-2-thienyl)methyl]amino}-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 9.447978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41455764
• LogD (pH = 7.4): 1.3136759
• Log P: 1.9416686
• 摩尔折射率: 102.101 cm^3
• 极化性: 40.23027 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -1.96
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5