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

• ChemBase编号: 374883
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C14H22N4O2/c1-16-9-6-15-12(16)10-18-7-3-4-14(5-8-18)11-17(2)13(19)20-14/h6,9H,3-5,7-8,10-11H2,1-2H3
• InChIKey: NRFMUDHZCHMKCE-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[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6161331
• LogD (pH = 7.4): -0.097329766
• Log P: 0.23561312
• 摩尔折射率: 75.6903 cm^3
• 极化性: 29.308903 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: 0.45
• LOG S: -0.61
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2