7-(cyclopropylmethyl)-2-(4-methyl-1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 762158
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1[nH]cnc1C)CC1CC1
• InChI: InChI=1S/C17H24N4O2/c1-12-14(19-11-18-12)15(22)21-8-6-17(10-21)5-2-7-20(16(17)23)9-13-3-4-13/h11,13H,2-10H2,1H3,(H,18,19)
• InChIKey: BOUSIYNGDVNXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4-methyl-1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5-methyl-3H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.922516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19464411
• LogD (pH = 7.4): -0.06548323
• Log P: -0.06337418
• 摩尔折射率: 86.9085 cm^3
• 极化性: 32.903824 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.42
• LOG S: -1.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3