8-(1H-imidazol-2-ylmethyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 484525
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ncc[nH]1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H26N4O/c1-14(2)3-8-21-13-17(11-16(21)22)4-9-20(10-5-17)12-15-18-6-7-19-15/h3,6-7H,4-5,8-13H2,1-2H3,(H,18,19)
• InChIKey: CMELYURRXVJKEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8050543
• LogD (pH = 7.4): 0.4910882
• Log P: 0.67055976
• 摩尔折射率: 88.5618 cm^3
• 极化性: 33.957657 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4