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

• ChemBase编号: 460527
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)OC)CN(CC)CC)[C@H](O)C
• Canonical SMILES: CCN(Cc1cc(CN[C@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC3=O)[C@H](O)C)ccc1OC)CC
• InChI: InChI=1S/C22H34N4O4/c1-5-25(6-2)12-16-9-15(7-8-19(16)30-4)11-23-17-10-18-21(28)24-20(14(3)27)22(29)26(18)13-17/h7-9,14,17-18,20,23,27H,5-6,10-13H2,1-4H3,(H,24,28)/t14-,17+,18+,20+/m1/s1
• InChIKey: LFEGKISTJIYCRK-FBVAEJEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.665507
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.8867607
• LogD (pH = 7.4): -2.5752254
• Log P: -0.15210553
• 摩尔折射率: 115.1121 cm^3
• 极化性: 45.107426 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.18
• LOG S: -0.38
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5