2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 769468
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-14-4-5-15(18(24)25)17(20-14)21-9-6-19(7-10-21)12-16(23)22(13-19)8-3-11-26-2/h4-5H,3,6-13H2,1-2H3,(H,24,25)
• InChIKey: XEDUUBPCVZDYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6585605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4268938
• LogD (pH = 7.4): -1.8090187
• Log P: -1.4205815
• 摩尔折射率: 98.9609 cm^3
• 极化性: 37.25409 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6