7-[(3,4-difluorophenyl)methyl]-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 835791
• 分子式: C20H22F2N2OS
• 平均质量: 376.4632864
• 单一同位素质量: 376.14209077
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(Cc2cscc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cscc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N2OS/c21-17-3-2-15(10-18(17)22)12-24-7-1-5-20(19(24)25)6-8-23(14-20)11-16-4-9-26-13-16/h2-4,9-10,13H,1,5-8,11-12,14H2
• InChIKey: HOADGCRRBIRDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(3-thienylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2892369
• LogD (pH = 7.4): 1.6237872
• Log P: 3.6568706
• 摩尔折射率: 99.3648 cm^3
• 极化性: 37.622585 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: 3.45
• LOG S: -3.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4