(8R,9aS)-8-hydroxy-2-{[1-(phenoxymethyl)cyclopropyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 579150
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N12[C@H](C(=O)N(CC1=O)CC1(CC1)COc1ccccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H24N2O4/c22-14-6-9-21-16(10-14)18(24)20(11-17(21)23)12-19(7-8-19)13-25-15-4-2-1-3-5-15/h1-5,14,16,22H,6-13H2/t14-,16+/m1/s1
• InChIKey: WNUSKSZWSWBJJR-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-{[1-(phenoxymethyl)cyclopropyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-{[1-(phenoxymethyl)cyclopropyl]methyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-{[1-(phenoxymethyl)cyclopropyl]methyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.14829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.021239884
• LogD (pH = 7.4): -0.02123989
• Log P: -0.021239882
• 摩尔折射率: 91.2447 cm^3
• 极化性: 35.82777 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5