4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 788903
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O3/c22-18-7-2-1-6-16(18)15-23-10-5-11-24(13-12-23)20(26)17-14-19(25)27-21(17)8-3-4-9-21/h1-2,6-7,17H,3-5,8-15H2
• InChIKey: UZWMDXGWNOMREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.25691
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59557706
• LogD (pH = 7.4): 2.0377889
• Log P: 2.2213378
• 摩尔折射率: 100.0569 cm^3
• 极化性: 38.946297 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3