2-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 449553
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-15-13-16(3-4-17(15)22-9-11-26-12-10-22)18(24)23-8-6-20(14-23)5-2-7-21-19(20)25/h3-4,13H,2,5-12,14H2,1H3,(H,21,25)
• InChIKey: XNLTYPMAUZPGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-methyl-4-(4-morpholinyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.267939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4024338
• LogD (pH = 7.4): 1.4024359
• Log P: 1.402436
• 摩尔折射率: 101.1903 cm^3
• 极化性: 37.89495 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2