2-[(3,4-difluorophenyl)methyl]-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 571200
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(OC)CC)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)OC
• InChI: InChI=1S/C20H26F2N2O3/c1-3-17(27-2)19(26)23-8-6-20(7-9-23)11-18(25)24(13-20)12-14-4-5-15(21)16(22)10-14/h4-5,10,17H,3,6-9,11-13H2,1-2H3
• InChIKey: VTTRJBZJXGPGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7840804
• LogD (pH = 7.4): 1.7840805
• Log P: 1.7840806
• 摩尔折射率: 97.3371 cm^3
• 极化性: 37.18528 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: 2.08
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5