8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 662712
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCCC2(CC1)CN(C(=O)O2)C)Cl
• InChI: InChI=1S/C17H27ClN4O2/c1-3-4-6-14-19-13(15(18)20-14)11-22-9-5-7-17(8-10-22)12-21(2)16(23)24-17/h3-12H2,1-2H3,(H,19,20)
• InChIKey: QTMXEVFLHXUNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 10.318377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5048846
• LogD (pH = 7.4): 1.8923585
• Log P: 2.0520358
• 摩尔折射率: 94.0199 cm^3
• 极化性: 36.752518 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.47
• LOG S: -2.89
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5