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

• ChemBase编号: 316655
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)C)F)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H27FN4O2/c1-12-5-6-13(8-15(12)20)10-22-14-9-17-18(25)23-16(4-2-3-7-21)19(26)24(17)11-14/h5-6,8,14,16-17,22H,2-4,7,9-11,21H2,1H3,(H,23,25)/t14-,16-,17-/m0/s1
• InChIKey: DPMQLPBFQIKCDZ-XIRDDKMYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.918872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.305844
• LogD (pH = 7.4): -3.2578726
• Log P: 0.18914856
• 摩尔折射率: 97.2163 cm^3
• 极化性: 37.88267 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -0.36
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7