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

• ChemBase编号: 524039
• 分子式: C17H25FN4O
• 平均质量: 320.4050032
• 单一同位素质量: 320.20123966
• SMILES: N1(c2c(F)cncc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1ccncc1F
• InChI: InChI=1S/C17H25FN4O/c1-3-21-9-7-17(6-4-16(21)23)13-22(11-10-20(17)2)15-5-8-19-12-14(15)18/h5,8,12H,3-4,6-7,9-11,13H2,1-2H3
• InChIKey: LVVHGGFMFSYFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-(3-fluoropyridin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-(3-fluoropyridin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-(3-fluoropyridin-4-yl)-1-methyl-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): -1.9329538
• LogD (pH = 7.4): 0.13121246
• Log P: 0.7262841
• 摩尔折射率: 88.9556 cm^3
• 极化性: 33.618454 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.19
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2