4-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 865287
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(N2CCC3(CN(C(=O)CC3)CCO)CC2)ccnc1OC)C#N
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2ccnc(c2C#N)OC)CCC1=O
• InChI: InChI=1S/C18H24N4O3/c1-25-17-14(12-19)15(3-7-20-17)21-8-5-18(6-9-21)4-2-16(24)22(13-18)10-11-23/h3,7,23H,2,4-6,8-11,13H2,1H3
• InChIKey: FHPIMPGHEYDVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34887442
• LogD (pH = 7.4): 0.35091496
• Log P: 0.35094103
• 摩尔折射率: 94.2824 cm^3
• 极化性: 35.58954 Å^3
• 极化表面积: 89.69 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4