N-[2-(4-fluorophenoxy)pyridin-3-yl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

• ChemBase编号: 842964
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(N1CC2(CN(CC2)C)CC1)Nc1c(Oc2ccc(F)cc2)nccc1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c1-24-11-8-20(13-24)9-12-25(14-20)19(26)23-17-3-2-10-22-18(17)27-16-6-4-15(21)5-7-16/h2-7,10H,8-9,11-14H2,1H3,(H,23,26)
• InChIKey: NOJUZTQHYWILRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• 别名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.991906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7281407
• LogD (pH = 7.4): 0.88712716
• Log P: 2.4477506
• 摩尔折射率: 102.1855 cm^3
• 极化性: 38.41336 Å^3
• 极化表面积: 57.7 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: 2.23
• LOG S: -3.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3