7-[(3,4-difluorophenyl)methyl]-2-(3-ethynylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 664301
• 分子式: C24H24F2N2O
• 平均质量: 394.4569664
• 单一同位素质量: 394.18566984
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H24F2N2O/c1-2-18-5-3-6-20(13-18)23(29)28-12-10-24(17-28)9-4-11-27(16-24)15-19-7-8-21(25)22(26)14-19/h1,3,5-8,13-14H,4,9-12,15-17H2
• InChIKey: NLKKFNRNHVTTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(3-ethynylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(3-ethynylbenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-(3-ethynylbenzoyl)-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): 1.926819
• LogD (pH = 7.4): 3.588734
• Log P: 3.9797328
• 摩尔折射率: 107.9291 cm^3
• 极化性: 41.281708 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: 4.01
• LOG S: -5.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4