(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 765148
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)OC)CN(CC)CC)COCc1ccccc1
• Canonical SMILES: CCN(Cc1cc(CN[C@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC3=O)COCc2ccccc2)ccc1OC)CC
• InChI: InChI=1S/C28H38N4O4/c1-4-31(5-2)16-22-13-21(11-12-26(22)35-3)15-29-23-14-25-27(33)30-24(28(34)32(25)17-23)19-36-18-20-9-7-6-8-10-20/h6-13,23-25,29H,4-5,14-19H2,1-3H3,(H,30,33)/t23-,24-,25-/m0/s1
• InChIKey: RUMVYJKYUJZZFZ-SDHOMARFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-({3-[(diethylamino)methyl]-4-methoxybenzyl}amino)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.781345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9359047
• LogD (pH = 7.4): -0.6243747
• Log P: 1.9201328
• 摩尔折射率: 140.0571 cm^3
• 极化性: 54.75728 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.47
• LOG S: -1.76
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8