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

• ChemBase编号: 328477
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cocc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C20H22F2N2O2/c21-17-2-1-15(9-18(17)22)12-24-14-20(10-19(24)25)4-6-23(7-5-20)11-16-3-8-26-13-16/h1-3,8-9,13H,4-7,10-12,14H2
• InChIKey: YASRPFLCPMIUMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.25406122
• LogD (pH = 7.4): 1.5145226
• Log P: 2.5047398
• 摩尔折射率: 94.7206 cm^3
• 极化性: 35.8457 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4