2-ethyl-5-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 692288
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C19H29N3O4/c1-4-16-20-13(2)14(18(24)21-16)12-17(23)22-9-7-19(8-10-22)15(25-3)6-5-11-26-19/h15H,4-12H2,1-3H3,(H,20,21,24)
• InChIKey: FSJGHFWBGZVUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14273368
• LogD (pH = 7.4): -0.14885962
• Log P: -0.14264464
• 摩尔折射率: 98.6546 cm^3
• 极化性: 37.8682 Å^3
• 极化表面积: 80.23 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: 1.3
• LOG S: -2.96
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4