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

• ChemBase编号: 582277
• 分子式: C21H26F2N2O3
• 平均质量: 392.4395464
• 单一同位素质量: 392.19114914
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O3/c1-15-19(28-10-9-27-15)20(26)25-8-6-21(14-25)5-2-7-24(13-21)12-16-3-4-17(22)18(23)11-16/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: WAYXZERTBUWSJU-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]decane
• 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]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35144973
• LogD (pH = 7.4): 1.327572
• Log P: 1.7484151
• 摩尔折射率: 104.0316 cm^3
• 极化性: 39.031113 Å^3
• 极化表面积: 42.01 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: 3.64
• LOG S: -4.38
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3