5-methyl-1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 837738
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O4/c1-13-11-22(18(26)19-17(13)25)12-16(24)21-9-5-14(6-10-21)4-8-20-7-2-3-15(20)23/h11,14H,2-10,12H2,1H3,(H,19,25,26)
• InChIKey: DJYMXTFDOHFEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-(2-oxo-2-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8097661
• LogD (pH = 7.4): -0.8108261
• Log P: -0.8097525
• 摩尔折射率: 95.0369 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.77
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5