4-[2-(3-chloro-4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 646657
• 分子式: C18H23ClFN3O3
• 平均质量: 383.8449232
• 单一同位素质量: 383.14119751
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H23ClFN3O3/c1-22-8-9-23(12-18(22)5-4-16(24)21-7-6-18)17(25)11-26-13-2-3-15(20)14(19)10-13/h2-3,10H,4-9,11-12H2,1H3,(H,21,24)
• InChIKey: AEMFDBGRDPLTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chloro-4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(3-chloro-4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-chloro-4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.227319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5320661
• LogD (pH = 7.4): 0.21467449
• Log P: 0.82019484
• 摩尔折射率: 96.0068 cm^3
• 极化性: 37.258965 Å^3
• 极化表面积: 61.88 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: 1.33
• LOG S: -3.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3