4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 822868
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(oc(cc1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1c(F)cccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-24-12-13-25(15-21(24)9-8-20(26)23-11-10-21)14-16-6-7-19(27-16)17-4-2-3-5-18(17)22/h2-7H,8-15H2,1H3,(H,23,26)
• InChIKey: HLCUTZSXRSUKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[5-(2-fluorophenyl)-2-furyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.538898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3001463
• LogD (pH = 7.4): 0.35691297
• Log P: 1.8242985
• 摩尔折射率: 102.9859 cm^3
• 极化性: 40.85605 Å^3
• 极化表面积: 48.72 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: 1.8
• LOG S: -3.44
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3