2-[(3,5-difluorophenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 380596
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1(C(=O)CC2(C1)CCN(CC1OCCCC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)CC1CCCCO1
• InChI: InChI=1S/C21H28F2N2O2/c22-17-9-16(10-18(23)11-17)13-25-15-21(12-20(25)26)4-6-24(7-5-21)14-19-3-1-2-8-27-19/h9-11,19H,1-8,12-15H2
• InChIKey: ICLFEWFCQWMEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(tetrahydro-2H-pyran-2-ylmethyl)-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): -0.7069296
• LogD (pH = 7.4): 0.877745
• Log P: 2.5031788
• 摩尔折射率: 100.4503 cm^3
• 极化性: 38.550293 Å^3
• 极化表面积: 32.78 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: 2.66
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4