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

• ChemBase编号: 562283
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1c(nccc1)O)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccnc1O)C1CC1
• InChI: InChI=1S/C19H23N3O5/c23-15-13(2-1-7-20-15)17(25)21-8-5-19(6-9-21)10-14(18(26)27)22(11-19)16(24)12-3-4-12/h1-2,7,12,14H,3-6,8-11H2,(H,20,23)(H,26,27)
• InChIKey: SPUYPLJUVMJRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4467778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9632468
• LogD (pH = 7.4): -2.3096404
• Log P: 1.082963
• 摩尔折射率: 95.5032 cm^3
• 极化性: 36.473423 Å^3
• 极化表面积: 111.04 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: 6
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.75
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 3