2-cyclopropanecarbonyl-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 631531
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1nc[nH]c1)C1CC1
• InChI: InChI=1S/C17H24N4O3/c22-15(12-1-2-12)21-10-17(7-14(21)16(23)24)3-5-20(6-4-17)9-13-8-18-11-19-13/h8,11-12,14H,1-7,9-10H2,(H,18,19)(H,23,24)
• InChIKey: WTWWMQOONSOZEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4092777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5004525
• LogD (pH = 7.4): -2.6296375
• Log P: -2.4951682
• 摩尔折射率: 87.4692 cm^3
• 极化性: 34.033775 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.09
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4