8-cyclopropanecarbonyl-2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 754818
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1n(C2CC2)cnc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cncn1C1CC1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H28N4O3/c25-18(14-1-2-14)22-7-5-20(6-8-22)9-17(19(26)27)23(12-20)11-16-10-21-13-24(16)15-3-4-15/h10,13-15,17H,1-9,11-12H2,(H,26,27)
• InChIKey: YKEPMHDFTDNUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.328925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5379004
• LogD (pH = 7.4): -2.1866622
• Log P: -2.1998522
• 摩尔折射率: 99.9768 cm^3
• 极化性: 38.737072 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -4.8
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5