8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518090
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCO)CCC2)CCc1nc[nH]c1
• Canonical SMILES: OCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C17H26N4O3/c22-9-4-16(24)20-7-1-5-17(11-20)6-2-15(23)21(12-17)8-3-14-10-18-13-19-14/h10,13,22H,1-9,11-12H2,(H,18,19)
• InChIKey: DOGLOAVQVLXMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.100889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9872538
• LogD (pH = 7.4): -1.2502389
• Log P: -1.198233
• 摩尔折射率: 89.4136 cm^3
• 极化性: 34.550125 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5