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

• ChemBase编号: 445809
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)8-16-19(24)22-11-14(9-17(22)18(23)21-16)20-10-13-4-6-15(25-3)7-5-13/h4-7,12,14,16-17,20H,8-11H2,1-3H3,(H,21,23)/t14-,16+,17-/m0/s1
• InChIKey: IYTVKCKSDOVDGU-UAGQMJEPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.328739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7699591
• LogD (pH = 7.4): -0.21081026
• Log P: 1.1985406
• 摩尔折射率: 94.7833 cm^3
• 极化性: 37.433044 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -0.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4