(8R,9aS)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 494359
• 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)Cc1cc3c(OC(C3)(C)C)cc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H24N2O4/c1-19(2)9-13-7-12(3-4-16(13)25-19)10-20-11-17(23)21-6-5-14(22)8-15(21)18(20)24/h3-4,7,14-15,22H,5-6,8-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YCNOMJXPZLWBDQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07064358
• LogD (pH = 7.4): 0.070643574
• Log P: 0.07064358
• 摩尔折射率: 92.3124 cm^3
• 极化性: 35.74585 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2