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

• ChemBase编号: 388596
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1nnnc1C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C17H28N6O3/c1-4-5-13(2)22-12-17(26-16(22)25)7-10-21(11-8-17)15(24)6-9-23-14(3)18-19-20-23/h13H,4-12H2,1-3H3
• InChIKey: RWDFEHKNJSHCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1-oxa-3,8-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): 0.19689077
• LogD (pH = 7.4): 0.1968914
• Log P: 0.19689141
• 摩尔折射率: 107.9338 cm^3
• 极化性: 36.53077 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.83
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6