8-(3-hydroxypyridine-2-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 842250
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H25N3O4/c1-2-8-21-12-18(11-13(21)17(24)25)5-9-20(10-6-18)16(23)15-14(22)4-3-7-19-15/h3-4,7,13,22H,2,5-6,8-12H2,1H3,(H,24,25)
• InChIKey: AZNFLAVZLZTQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypyridine-2-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3-hydroxypyridine-2-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(3-hydroxy-2-pyridinyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9083481
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.99386543
• LogD (pH = 7.4): -1.4270564
• Log P: -0.98711693
• 摩尔折射率: 92.4199 cm^3
• 极化性: 35.60696 Å^3
• 极化表面积: 93.97 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: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -4.77
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4