2-cyclopropanecarbonyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 562392
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]ccc1)C1CC1
• InChI: InChI=1S/C18H23N3O4/c22-15(12-3-4-12)21-11-18(10-14(21)17(24)25)5-8-20(9-6-18)16(23)13-2-1-7-19-13/h1-2,7,12,14,19H,3-6,8-11H2,(H,24,25)
• InChIKey: NNANJRSNJBYJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.6572418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4805123
• LogD (pH = 7.4): -2.9625816
• Log P: 0.35962847
• 摩尔折射率: 90.002 cm^3
• 极化性: 34.434185 Å^3
• 极化表面积: 93.71 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: 4
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.52
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3