9-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 479710
• 分子式: C20H26ClFN2O3
• 平均质量: 396.8834432
• 单一同位素质量: 396.1615986
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1cc(c(cc1)F)Cl)CC2)C(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C(C)C)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H26ClFN2O3/c1-14(2)24-13-20(6-5-18(24)25)7-9-23(10-8-20)19(26)12-27-15-3-4-17(22)16(21)11-15/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: NSOISBWHGQXWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-chloro-4-fluorophenoxy)acetyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.58628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.33864
• LogD (pH = 7.4): 2.3386402
• Log P: 2.3386402
• 摩尔折射率: 101.5721 cm^3
• 极化性: 39.385086 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4