(3S,7S,8aS)-7-[(1-benzothiophen-2-ylmethyl)amino]-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 499480
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc2c(c1)cccc2)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@H]1C[C@@H](C2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H24N4O2S/c30-24-22-11-17(26-13-18-9-15-5-1-4-8-23(15)32-18)14-29(22)25(31)21(28-24)10-16-12-27-20-7-3-2-6-19(16)20/h1-9,12,17,21-22,26-27H,10-11,13-14H2,(H,28,30)/t17-,21-,22-/m0/s1
• InChIKey: XJLUKVICRRPZSZ-HSQYWUDLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.256137
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.050517514
• LogD (pH = 7.4): 1.5556602
• Log P: 2.8656542
• 摩尔折射率: 123.4762 cm^3
• 极化性: 50.362637 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 3.44
• LOG S: -3.22
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5