7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 590333
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H25ClN4O2/c1-3-4-6-13-18-12(14(17)19-13)9-21-8-5-7-16(11-21)10-20(2)15(22)23-16/h3-11H2,1-2H3,(H,18,19)
• InChIKey: AFPZABLLKCQICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.318441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27662677
• LogD (pH = 7.4): 1.785172
• Log P: 1.992076
• 摩尔折射率: 89.1545 cm^3
• 极化性: 34.919304 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: 2.26
• LOG S: -2.61
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5