9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 511743
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nc[nH]1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-17(21-14-20-15)12-22-8-6-19(7-9-22)5-4-18(24)23(13-19)11-16-3-2-10-25-16/h14,16H,2-13H2,1H3,(H,20,21)
• InChIKey: UDSFIHBPPFHTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-methyl-3H-imidazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6462004
• LogD (pH = 7.4): -0.7674712
• Log P: 0.15067622
• 摩尔折射率: 97.4413 cm^3
• 极化性: 37.776733 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.07
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4