2-(2-hydroxyethyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 752071
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1cc(ncc1)NC
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccnc(c2)NC)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-19-15-12-14(3-7-20-15)17(25)21-8-5-18(6-9-21)4-2-16(24)22(13-18)10-11-23/h3,7,12,23H,2,4-6,8-11,13H2,1H3,(H,19,20)
• InChIKey: KXJVAZSSIKZLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[2-(methylamino)isonicotinoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7740101
• LogD (pH = 7.4): -0.68601227
• Log P: -0.6847572
• 摩尔折射率: 96.7346 cm^3
• 极化性: 35.913715 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: -0.56
• LOG S: -2.56
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4