ethyl 4-[(8R,9aS)-8-hydroxy-1,4-dioxo-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]piperidine-1-carboxylate

• ChemBase编号: 369556
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C16H25N3O5/c1-2-24-16(23)17-6-3-11(4-7-17)19-10-14(21)18-8-5-12(20)9-13(18)15(19)22/h11-13,20H,2-10H2,1H3/t12-,13+/m1/s1
• InChIKey: UODABDSQLZEOSF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(8R,9aS)-8-hydroxy-1,4-dioxo-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(8R,9aS)-8-hydroxy-1,4-dioxo-hexahydropyrido[1,2-a]piperazin-2-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(8R*,9aS*)-8-hydroxy-1,4-dioxooctahydro-2H-pyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.148284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.003399
• LogD (pH = 7.4): -2.003399
• Log P: -2.003399
• 摩尔折射率: 84.9645 cm^3
• 极化性: 33.093414 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.23
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 3