(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-[(thiophen-2-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 360837
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sccc1)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccs1)O
• InChI: InChI=1S/C14H19N3O3S/c1-8(18)12-14(20)17-7-9(5-11(17)13(19)16-12)15-6-10-3-2-4-21-10/h2-4,8-9,11-12,15,18H,5-7H2,1H3,(H,16,19)/t8-,9+,11+,12+/m1/s1
• InChIKey: SVCXVUQLDVDOSC-QCZKYFFMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-[(thiophen-2-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-[(thiophen-2-ylmethyl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-[(2-thienylmethyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.755311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3948724
• LogD (pH = 7.4): -1.7113116
• Log P: -0.61535186
• 摩尔折射率: 77.4989 cm^3
• 极化性: 30.581802 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -0.36
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4