2-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 791903
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-14-11-15(2)23(18(26)20-14)12-16(24)22-8-6-19(13-22)5-4-7-21(17(19)25)9-10-27-3/h11H,4-10,12-13H2,1-3H3
• InChIKey: VJZBHUJPTNMMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.217356
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9412566
• LogD (pH = 7.4): -0.9412562
• Log P: -0.9412562
• 摩尔折射率: 101.6277 cm^3
• 极化性: 38.409855 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.81
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5