N-{1,9-dioxaspiro[5.5]undecan-4-yl}-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 643631
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n12c(=O)c(C(=O)NC3CC4(OCC3)CCOCC4)cnc1c(ccc2)O
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H21N3O5/c22-14-2-1-6-21-15(14)19-11-13(17(21)24)16(23)20-12-3-7-26-18(10-12)4-8-25-9-5-18/h1-2,6,11-12,22H,3-5,7-10H2,(H,20,23)
• InChIKey: PIEAYVSTPGWUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.445675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85868996
• LogD (pH = 7.4): -0.86253136
• Log P: -0.8586406
• 摩尔折射率: 94.5303 cm^3
• 极化性: 35.486214 Å^3
• 极化表面积: 100.46 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: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.93
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2