1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 597589
• 分子式: C20H27FN6O2
• 平均质量: 402.4657832
• 单一同位素质量: 402.21795235
• SMILES: n1nn(cn1)CCC(=O)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCn1cnnn1)F
• InChI: InChI=1S/C20H27FN6O2/c1-29-17-3-4-18(21)16(11-17)12-25-8-2-6-20(13-25)7-10-26(14-20)19(28)5-9-27-15-22-23-24-27/h3-4,11,15H,2,5-10,12-14H2,1H3
• InChIKey: UXAJZBLLPKLFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2299932
• LogD (pH = 7.4): 0.4794476
• Log P: 0.9654034
• 摩尔折射率: 120.008 cm^3
• 极化性: 40.602924 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.36
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5