4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 700996
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-12-10-14(16(24)20-13(12)2)17(25)22-9-8-21(3)18(11-22)5-4-15(23)19-7-6-18/h10H,4-9,11H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: MXXUCMMMCZPIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.0028515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6452332
• LogD (pH = 7.4): -1.8803269
• Log P: -1.1705706
• 摩尔折射率: 96.6005 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.1
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 1