7-(cyclopropylmethyl)-2-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 375043
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14-10-17(25)24(21-15(14)2)12-18(26)23-9-7-20(13-23)6-3-8-22(19(20)27)11-16-4-5-16/h10,16H,3-9,11-13H2,1-2H3
• InChIKey: DZAUPDAEPUSTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.605139
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17320675
• LogD (pH = 7.4): 0.17320806
• Log P: 0.17320807
• 摩尔折射率: 101.9463 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: 0.2
• LOG S: -3.4
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4