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

• ChemBase编号: 709732
• 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(CC1CCC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)CC1CCC1
• InChI: InChI=1S/C20H26F2N2O/c21-17-8-16(9-18(22)10-17)13-24-14-20(11-19(24)25)4-6-23(7-5-20)12-15-2-1-3-15/h8-10,15H,1-7,11-14H2
• InChIKey: GAUYZWZPXDXILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclobutylmethyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(cyclobutylmethyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclobutylmethyl)-2-(3,5-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): -0.5786385
• LogD (pH = 7.4): 0.45097947
• Log P: 2.8651671
• 摩尔折射率: 94.1376 cm^3
• 极化性: 35.99278 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4