2-acetyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 412853
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n(ccn1)CCC)CC2)C(=O)C
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-3-7-21-10-6-19-16(21)12-20-8-4-18(5-9-20)11-15(17(24)25)22(13-18)14(2)23/h6,10,15H,3-5,7-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: UDALMWGSQGDNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(1-propylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3195095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1216
• LogD (pH = 7.4): -2.3797293
• Log P: -2.1262724
• 摩尔折射率: 94.0885 cm^3
• 极化性: 36.50653 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: 0.44
• LOG S: -2.12
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5