4-[(6-ethoxypyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 752374
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(N(CCN(C1)Cc1cnc(cc1)OCC)C)CCC(=O)NCC2
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H28N4O2/c1-3-24-17-5-4-15(12-20-17)13-22-11-10-21(2)18(14-22)7-6-16(23)19-9-8-18/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,19,23)
• InChIKey: GYFKCBDDHBYBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethoxypyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-ethoxypyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-ethoxy-3-pyridinyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.369287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5561147
• LogD (pH = 7.4): -0.9478884
• Log P: 0.63004524
• 摩尔折射率: 94.7333 cm^3
• 极化性: 36.8505 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4