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

• ChemBase编号: 594003
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(Cl)cccc1)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O3/c16-11-4-2-1-3-9(11)6-17-10-5-13-14(21)18-12(8-20)15(22)19(13)7-10/h1-4,10,12-13,17,20H,5-8H2,(H,18,21)/t10-,12+,13-/m0/s1
• InChIKey: DNAOVOORFDTNDB-UHTWSYAYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: 0.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.096506
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.868668
• LogD (pH = 7.4): -1.1364096
• Log P: -0.42752478
• 摩尔折射率: 80.995 cm^3
• 极化性: 31.94482 Å^3
• 极化表面积: 81.67 Å^2