7-(cyclobutylmethyl)-2-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 577485
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(nnnc1C)CC(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cn1nnnc1C
• InChI: InChI=1S/C17H26N6O2/c1-13-18-19-20-23(13)11-15(24)22-9-7-17(12-22)6-3-8-21(16(17)25)10-14-4-2-5-14/h14H,2-12H2,1H3
• InChIKey: UZBKTKSMTWDXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(5-methyl-1H-tetrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22877757
• LogD (pH = 7.4): -0.22877578
• Log P: -0.22877575
• 摩尔折射率: 104.8314 cm^3
• 极化性: 35.0834 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: 0.32
• LOG S: -3.31
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4