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

• ChemBase编号: 746303
• 分子式: C19H24F2N6O
• 平均质量: 390.4302664
• 单一同位素质量: 390.19796586
• SMILES: n1nn(cn1)CCC(=O)N1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CCn1cnnn1
• InChI: InChI=1S/C19H24F2N6O/c20-16-4-1-3-15(18(16)21)11-25-8-2-6-19(12-25)7-10-26(13-19)17(28)5-9-27-14-22-23-24-27/h1,3-4,14H,2,5-13H2
• InChIKey: OFJQAGRPRRCLNP-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}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63646626
• LogD (pH = 7.4): 0.96094865
• Log P: 1.2657765
• 摩尔折射率: 113.7612 cm^3
• 极化性: 37.796936 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.89
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5