8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 535776
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(=O)OC2(CCN(C(=O)CCCn3c(ncc3)C)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C16H24N4O3/c1-13-17-7-11-19(13)8-2-4-14(21)20-9-3-5-16(6-10-20)12-18-15(22)23-16/h7,11H,2-6,8-10,12H2,1H3,(H,18,22)
• InChIKey: CLVLLBQEQLEEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-(2-methylimidazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.093335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2484045
• LogD (pH = 7.4): -0.48056233
• Log P: -0.23549467
• 摩尔折射率: 84.5192 cm^3
• 极化性: 32.71405 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.3
• LOG S: -3.1
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4