7-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 396220
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)COc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H24F2N2O3/c21-15-4-5-17(16(22)10-15)27-12-18(25)24-9-7-20(13-24)6-1-8-23(19(20)26)11-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2
• InChIKey: OFXQASROJFSPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2,4-difluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.571875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9518563
• LogD (pH = 7.4): 1.9518576
• Log P: 1.9518576
• 摩尔折射率: 95.2091 cm^3
• 极化性: 36.467106 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: 2.21
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5