2-(3-hydroxypropyl)-9-(5-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 736177
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(cc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(cn2)C)CCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-15-3-4-16(20-13-15)18(25)21-10-7-19(8-11-21)6-5-17(24)22(14-19)9-2-12-23/h3-4,13,23H,2,5-12,14H2,1H3
• InChIKey: RDZAZEWIQIPLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(5-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(5-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(5-methylpyridin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20719546
• LogD (pH = 7.4): 0.20723805
• Log P: 0.2072386
• 摩尔折射率: 95.7619 cm^3
• 极化性: 36.52543 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.86
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4