2-{9-[2-(4-fluorophenoxy)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 783270
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1ccc(F)cc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)CCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C19H26FN3O3/c20-15-1-3-16(4-2-15)26-12-11-22-9-7-19(8-10-22)6-5-18(25)23(14-19)13-17(21)24/h1-4H,5-14H2,(H2,21,24)
• InChIKey: UQKNWYJXLBSLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[2-(4-fluorophenoxy)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[2-(4-fluorophenoxy)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{9-[2-(4-fluorophenoxy)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.101042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.488948
• LogD (pH = 7.4): -0.7819699
• Log P: 0.53250504
• 摩尔折射率: 95.8256 cm^3
• 极化性: 37.136635 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.97
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6