2-[2-(methylamino)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 642833
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C15H20N4O2/c1-16-12-9-11(3-7-17-12)13(20)19-8-5-15(10-19)4-2-6-18-14(15)21/h3,7,9H,2,4-6,8,10H2,1H3,(H,16,17)(H,18,21)
• InChIKey: HZWXEVGLMDWAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylamino)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(methylamino)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(methylamino)isonicotinoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.863853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23987526
• LogD (pH = 7.4): -0.15221538
• Log P: -0.15096556
• 摩尔折射率: 80.9964 cm^3
• 极化性: 29.76071 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.66
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2