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

• ChemBase编号: 672486
• 分子式: C16H23FN4O
• 平均质量: 306.3784232
• 单一同位素质量: 306.1855896
• SMILES: N1(c2c(F)cncc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ccncc1F
• InChI: InChI=1S/C16H23FN4O/c1-19-8-6-16(5-3-15(19)22)12-21(10-9-20(16)2)14-4-7-18-11-13(14)17/h4,7,11H,3,5-6,8-10,12H2,1-2H3
• InChIKey: YKJNPSXVHVTRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoropyridin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-fluoropyridin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-fluoro-4-pyridinyl)-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): -2.3307202
• LogD (pH = 7.4): -0.26212016
• Log P: 0.3694761
• 摩尔折射率: 84.207 cm^3
• 极化性: 31.78378 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.63
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1