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

• ChemBase编号: 359689
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)Cn1nnnc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C18H22N6O2/c1-22-17(26)15(14-5-3-2-4-6-14)11-18(22)7-9-23(10-8-18)16(25)12-24-13-19-20-21-24/h2-6,13,15H,7-12H2,1H3
• InChIKey: AGQWEBJIRPIUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(1H-tetrazol-1-ylacetyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44763327
• LogD (pH = 7.4): -0.4476331
• Log P: -0.4476331
• 摩尔折射率: 108.4115 cm^3
• 极化性: 36.245228 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.31
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3