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

• ChemBase编号: 473097
• 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)CC)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-16-13-15(6-9-20-16)18(25)23-12-11-22(3)19(14-23)7-5-17(24)21(2)10-8-19/h6,9,13H,4-5,7-8,10-12,14H2,1-3H3
• InChIKey: VGLUUICOZMNJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8652505
• LogD (pH = 7.4): -0.17663561
• Log P: 0.24862875
• 摩尔折射率: 97.6522 cm^3
• 极化性: 37.4095 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2