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

• ChemBase编号: 761171
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C1CCCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C1CCCC1
• InChI: InChI=1S/C20H26F2N2O/c21-17-6-5-15(11-18(17)22)13-24-14-20(12-19(24)25)7-9-23(10-8-20)16-3-1-2-4-16/h5-6,11,16H,1-4,7-10,12-14H2
• InChIKey: IVEHJWHDLRLBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-cyclopentyl-2-(3,4-difluorobenzyl)-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): -0.45453146
• LogD (pH = 7.4): 0.53867096
• Log P: 2.994723
• 摩尔折射率: 94.0078 cm^3
• 极化性: 35.99067 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.69
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3