2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 425967
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: C1(=O)N(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CN1CCOC1=O
• InChI: InChI=1S/C19H27N5O4/c25-16-1-3-19(13-24(16)6-2-15-11-20-14-21-15)4-7-22(8-5-19)17(26)12-23-9-10-28-18(23)27/h11,14H,1-10,12-13H2,(H,20,21)
• InChIKey: HCZFKASYKZJVQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9967668
• LogD (pH = 7.4): -1.2597519
• Log P: -1.2077461
• 摩尔折射率: 100.5208 cm^3
• 极化性: 38.842663 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.88
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5