7-[(3,4-difluorophenyl)methyl]-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 788066
• 分子式: C21H24F2N2O4
• 平均质量: 406.4230664
• 单一同位素质量: 406.1704137
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O4/c1-14-18(29-10-9-28-14)19(26)25-8-6-21(13-25)5-2-7-24(20(21)27)12-15-3-4-16(22)17(23)11-15/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: FYVDJEVNRMMLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1525414
• LogD (pH = 7.4): 1.1525419
• Log P: 1.1525419
• 摩尔折射率: 103.8629 cm^3
• 极化性: 38.795395 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.44
• LOG S: -4.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3