(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(quinolin-5-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 746718
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c2c(nccc2)ccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@H]1C[C@@H](C2)NCc1cccc2c1cccn2
• InChI: InChI=1S/C26H25N5O2/c32-25-24-12-18(28-13-16-5-3-9-21-19(16)7-4-10-27-21)15-31(24)26(33)23(30-25)11-17-14-29-22-8-2-1-6-20(17)22/h1-10,14,18,23-24,28-29H,11-13,15H2,(H,30,32)/t18-,23-,24-/m0/s1
• InChIKey: CHZCADYWNVGPJJ-NWVWQQAFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(quinolin-5-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(quinolin-5-ylmethyl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(5-quinolinylmethyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.278804
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0778283
• LogD (pH = 7.4): 0.29236028
• Log P: 2.0148447
• 摩尔折射率: 124.2733 cm^3
• 极化性: 50.83213 Å^3

Provided by Chembridge

• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 2.3
• LOG S: -2.52