7-(cyclopropylmethyl)-2-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 448958
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(c(ccc2OC)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC2(C1)CCCN(C2=O)CC1CC1)F)F
• InChI: InChI=1S/C20H26F2N2O2/c1-26-17-6-5-16(21)18(22)15(17)12-23-10-8-20(13-23)7-2-9-24(19(20)25)11-14-3-4-14/h5-6,14H,2-4,7-13H2,1H3
• InChIKey: KDCACEACNFKIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2,3-difluoro-6-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44875818
• LogD (pH = 7.4): 2.1903648
• Log P: 2.7748616
• 摩尔折射率: 96.0516 cm^3
• 极化性: 36.701023 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5