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

• ChemBase编号: 864551
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(n(ccn1)C(C)C)CN1C(=O)CC2(C1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)Cc1nccn1C(C)C
• InChI: InChI=1S/C16H26N4O/c1-13(2)20-9-6-17-14(20)11-19-12-16(10-15(19)21)4-7-18(3)8-5-16/h6,9,13H,4-5,7-8,10-12H2,1-3H3
• InChIKey: BVOFPMQNPPSULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(1-isopropylimidazol-2-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(1-isopropyl-1H-imidazol-2-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3638282
• LogD (pH = 7.4): -1.2245549
• Log P: 0.30637273
• 摩尔折射率: 83.5077 cm^3
• 极化性: 32.27672 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3