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

• ChemBase编号: 735319
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc[nH]c1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C13H20N4O2/c1-16-9-13(19-12(16)18)3-2-5-17(6-4-13)8-11-7-14-10-15-11/h7,10H,2-6,8-9H2,1H3,(H,14,15)
• InChIKey: YDSBGQHPLBSSRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9086485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0852122
• LogD (pH = 7.4): -0.50905573
• Log P: 0.020242492
• 摩尔折射率: 70.9444 cm^3
• 极化性: 27.552158 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.18
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2