7-(2-methoxyethyl)-2-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 491037
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cc2c(=O)[nH]c(nc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-13-19-11-14(16(24)20-13)10-15(23)22-7-5-18(12-22)4-3-6-21(17(18)25)8-9-26-2/h11H,3-10,12H2,1-2H3,(H,19,20,24)
• InChIKey: NCJAKKLNFYCYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4439596
• LogD (pH = 7.4): -1.4494426
• Log P: -1.4438635
• 摩尔折射率: 95.2452 cm^3
• 极化性: 36.579266 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -0.61
• LOG S: -2.63
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5