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

• ChemBase编号: 553478
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14-10-15(2)24(19(27)21-14)12-17(25)23-9-7-20(13-23)6-3-8-22(18(20)26)11-16-4-5-16/h10,16H,3-9,11-13H2,1-2H3
• InChIKey: XGWIJWGJZAWEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.217356
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11370481
• LogD (pH = 7.4): -0.113703445
• Log P: -0.11370342
• 摩尔折射率: 102.5262 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.37
• LOG S: -2.23
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4