7-[(2,3-difluorophenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 744242
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)CCOC)CC1
• Canonical SMILES: COCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H24F2N2O3/c1-26-11-6-16(24)23-10-8-19(13-23)7-3-9-22(18(19)25)12-14-4-2-5-15(20)17(14)21/h2,4-5H,3,6-13H2,1H3
• InChIKey: CCVICPHPVABSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4417408
• LogD (pH = 7.4): 1.441741
• Log P: 1.441741
• 摩尔折射率: 93.0704 cm^3
• 极化性: 35.360146 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: 1.39
• LOG S: -2.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4