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

• ChemBase编号: 765359
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cc(cc(c1)OC)OC)C[C@@H](CC2)O
• Canonical SMILES: COc1cc(CN2CC(=O)N3[C@H](C2=O)C[C@@H](CC3)O)cc(c1)OC
• InChI: InChI=1S/C17H22N2O5/c1-23-13-5-11(6-14(8-13)24-2)9-18-10-16(21)19-4-3-12(20)7-15(19)17(18)22/h5-6,8,12,15,20H,3-4,7,9-10H2,1-2H3/t12-,15+/m1/s1
• InChIKey: WTDIJSHGVHSCAZ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-(3,5-dimethoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8240679
• LogD (pH = 7.4): -0.8240679
• Log P: -0.8240679
• 摩尔折射率: 86.409 cm^3
• 极化性: 33.584297 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.84
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4