2-(2-hydroxyethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 675540
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccnc(c2)NC)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-19-15-11-14(4-7-20-15)17(25)22-8-2-5-18(13-22)6-3-16(24)21(12-18)9-10-23/h4,7,11,23H,2-3,5-6,8-10,12-13H2,1H3,(H,19,20)
• InChIKey: FSNOCRUXKPMXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[2-(methylamino)isonicotinoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6179155
• LogD (pH = 7.4): -0.5301019
• Log P: -0.5288497
• 摩尔折射率: 96.5806 cm^3
• 极化性: 35.91371 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -0.43
• LOG S: -2.67
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4