7-(cyclobutylmethyl)-2-[2-(3-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 791820
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)COc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H27FN2O3/c22-17-6-2-7-18(12-17)27-14-19(25)24-11-9-21(15-24)8-3-10-23(20(21)26)13-16-4-1-5-16/h2,6-7,12,16H,1,3-5,8-11,13-15H2
• InChIKey: FHDJUAPHIYQPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(3-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(3-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.576643
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.253723
• LogD (pH = 7.4): 2.2537243
• Log P: 2.2537243
• 摩尔折射率: 99.5937 cm^3
• 极化性: 38.55573 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5