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

• ChemBase编号: 618704
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2n(ccc2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cccn1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H25N3O4/c1-20-8-2-3-14(20)17(24)22-12-19(11-15(22)18(25)26)6-9-21(10-7-19)16(23)13-4-5-13/h2-3,8,13,15H,4-7,9-12H2,1H3,(H,25,26)
• InChIKey: BEAFWRWAHODBNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.70409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2115679
• LogD (pH = 7.4): -2.7205234
• Log P: 0.5833045
• 摩尔折射率: 94.8987 cm^3
• 极化性: 36.1859 Å^3
• 极化表面积: 82.85 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: 1
• Log P: -1.31
• LOG S: -2.01
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3