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

• ChemBase编号: 865507
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• 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/C20H26F2N2O2/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/h1-2,9,16H,3-8,10-14H2
• InChIKey: SHCIIXMZWLZACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(tetrahydro-3-furanylmethyl)-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): -1.7767074
• LogD (pH = 7.4): -0.69767815
• Log P: 1.6587961
• 摩尔折射率: 96.1883 cm^3
• 极化性: 36.717033 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: 1.96
• LOG S: -3.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4