(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 860331
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1[C@@H](NC(=O)[C@H]2N1C[C@H](C2)NCc1scc(n1)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H25N5O2S/c32-25-23-11-18(27-13-24-29-22(15-34-24)16-6-2-1-3-7-16)14-31(23)26(33)21(30-25)10-17-12-28-20-9-5-4-8-19(17)20/h1-9,12,15,18,21,23,27-28H,10-11,13-14H2,(H,30,32)/t18-,21-,23-/m0/s1
• InChIKey: MQUFMLAFTOCDHI-HARLFGEKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.110432
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7592987
• LogD (pH = 7.4): 2.3334246
• Log P: 2.622225
• 摩尔折射率: 129.6516 cm^3
• 极化性: 52.9147 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -3.49
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6