9-[(2S)-2-hydroxypropanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 605439
• 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)CCN(C(=O)[C@@H](O)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)[C@@H](O)C
• InChI: InChI=1S/C17H26N4O3/c1-13(22)16(24)20-8-5-17(6-9-20)4-2-15(23)21(11-17)7-3-14-10-18-12-19-14/h10,12-13,22H,2-9,11H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: HDRYTVVEDZALRC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-hydroxypropanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-hydroxypropanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2S)-2-hydroxypropanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.948518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8114096
• LogD (pH = 7.4): -1.0743952
• Log P: -1.0223889
• 摩尔折射率: 89.3621 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.34
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4