3-[(5-ethylpyridin-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 791868
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H28N4O/c1-3-15-5-6-16(20-13-15)14-22-11-7-18(8-12-22)17(23)19-9-4-10-21(18)2/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,19,23)
• InChIKey: WWMJILZITAHPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylpyridin-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(5-ethylpyridin-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(5-ethylpyridin-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.142643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4849944
• LogD (pH = 7.4): -0.31175822
• Log P: 0.7745369
• 摩尔折射率: 92.7546 cm^3
• 极化性: 36.09487 Å^3
• 极化表面积: 48.47 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: 0.73
• LOG S: -0.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3