2-(cyclopropylmethyl)-8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 469971
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H24N4O3/c22-14-4-6-17(11-21(14)9-12-2-3-12)5-1-7-20(10-17)15(23)13-8-18-16(24)19-13/h8,12H,1-7,9-11H2,(H2,18,19,24)
• InChIKey: LWERSLWEMJRFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.123387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2789082
• LogD (pH = 7.4): -0.2863291
• Log P: -0.2788111
• 摩尔折射率: 88.2156 cm^3
• 极化性: 33.711636 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.23
• LOG S: -2.67
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3