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

• ChemBase编号: 646026
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(N2CCC3(CN(C(=O)CC3)CCCO)CC2)ccnc1OC)C#N
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2ccnc(c2C#N)OC)CCC1=O
• InChI: InChI=1S/C19H26N4O3/c1-26-18-15(13-20)16(4-8-21-18)22-10-6-19(7-11-22)5-3-17(25)23(14-19)9-2-12-24/h4,8,24H,2-3,5-7,9-12,14H2,1H3
• InChIKey: MBAAAWOLSHQQBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40883404
• LogD (pH = 7.4): 0.4108747
• Log P: 0.41090077
• 摩尔折射率: 99.1478 cm^3
• 极化性: 37.423878 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.37
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5