3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 562990
• 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(Cc1n(ccn1)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C13H20N4O2/c1-15-8-5-14-11(15)9-17-6-3-13(4-7-17)10-16(2)12(18)19-13/h5,8H,3-4,6-7,9-10H2,1-2H3
• InChIKey: CJHHNXOSTUMMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6106203
• LogD (pH = 7.4): -0.4055337
• Log P: -0.28174955
• 摩尔折射率: 71.0457 cm^3
• 极化性: 27.474365 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.36
• LOG S: -0.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2