1-[2-(morpholin-4-ylmethyl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 750941
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(CN1CCOCC1)C)CC2
• Canonical SMILES: O=C(C(CN1CCOCC1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O3/c1-15(14-23-10-12-27-13-11-23)18(25)24-8-6-20(7-9-24)19(26)21-16-4-2-3-5-17(16)22-20/h2-5,15,22H,6-14H2,1H3,(H,21,26)
• InChIKey: IHCGCAAUSPDHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-ylmethyl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(morpholin-4-ylmethyl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-methyl-3-(4-morpholinyl)propanoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.867606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6201271
• LogD (pH = 7.4): -0.005151012
• Log P: 0.319908
• 摩尔折射率: 106.0952 cm^3
• 极化性: 39.703667 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3