2-[(3,5-difluorophenyl)methyl]-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 473294
• 分子式: C19H22F2N6O2
• 平均质量: 404.4137864
• 单一同位素质量: 404.17723041
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCn1nnnc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H22F2N6O2/c20-15-7-14(8-16(21)9-15)11-26-12-19(10-18(26)29)2-5-25(6-3-19)17(28)1-4-27-13-22-23-24-27/h7-9,13H,1-6,10-12H2
• InChIKey: DPZVEXSWJFRQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[3-(1H-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15796858
• LogD (pH = 7.4): 0.15796894
• Log P: 0.15796894
• 摩尔折射率: 113.5407 cm^3
• 极化性: 37.578255 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.99
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5