1-methyl-4-(2-propylpyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 469461
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cc(ncc2)CCC)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H28N4O2/c1-3-4-16-13-15(6-9-20-16)18(25)23-12-11-22(2)19(14-23)7-5-17(24)21-10-8-19/h6,9,13H,3-5,7-8,10-12,14H2,1-2H3,(H,21,24)
• InChIKey: XREMIXCLLHELMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-propylpyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(2-propylpyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(2-propylisonicotinoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.123871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.801861
• LogD (pH = 7.4): -0.06735259
• Log P: 0.46952134
• 摩尔折射率: 97.3565 cm^3
• 极化性: 37.409374 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.94
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3