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

• ChemBase编号: 442381
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)Cc2ccccc2)nnnc1
• Canonical SMILES: O=C(C(n1cnnn1)Cc1ccccc1)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C19H24N6O2/c1-23-13-19(12-17(23)26)7-9-24(10-8-19)18(27)16(25-14-20-21-22-25)11-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3
• InChIKey: JHUJNSIWMIQZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[3-phenyl-2-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-phenyl-2-(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): 0.13616957
• LogD (pH = 7.4): 0.13616982
• Log P: 0.13616982
• 摩尔折射率: 112.9088 cm^3
• 极化性: 38.080368 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.03
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4