1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one

• ChemBase编号: 688099
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: N1(C(=O)CCC=C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O/c1-2-3-8-18(25)24-12-10-20(15-24)9-5-11-23(14-20)13-16-6-4-7-17(21)19(16)22/h2,4,6-7H,1,3,5,8-15H2
• InChIKey: NAPAPUHAFVBXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-(4-pentenoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3581653
• LogD (pH = 7.4): 2.9555802
• Log P: 3.2604084
• 摩尔折射率: 95.9593 cm^3
• 极化性: 36.46369 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5