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

• ChemBase编号: 494362
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(OC)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: COc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O4/c1-29-18-4-2-3-15(9-18)12-23-16-11-20-21(27)24-19(22(28)25(20)13-16)10-14-5-7-17(26)8-6-14/h2-9,16,19-20,23,26H,10-13H2,1H3,(H,24,27)/t16-,19-,20-/m0/s1
• InChIKey: LFKVJBLLAIYGFN-VDGAXYAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.555368
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6365875
• LogD (pH = 7.4): -0.04804535
• Log P: 0.9915986
• 摩尔折射率: 107.7096 cm^3
• 极化性: 42.10913 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 1.68
• LOG S: -1.12
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5