7-(cyclopropylmethyl)-2-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 751864
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-13-16(18(26)22-14(2)21-13)10-17(25)24-9-7-20(12-24)6-3-8-23(19(20)27)11-15-4-5-15/h15H,3-12H2,1-2H3,(H,21,22,26)
• InChIKey: SMLOPFHRVZLGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2,4-dimethyl-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: 9.21718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4143259
• LogD (pH = 7.4): -0.42005062
• Log P: -0.41423804
• 摩尔折射率: 101.9628 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.66
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4