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

• ChemBase编号: 778695
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(CC2)CCCn1nnnc1C
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C21H30N6O2/c1-17(19-7-4-3-5-8-19)15-26-16-21(29-20(26)28)9-13-25(14-10-21)11-6-12-27-18(2)22-23-24-27/h3-5,7-8,17H,6,9-16H2,1-2H3
• InChIKey: NUMDKZNOAHSEIK-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)propyl]-3-(2-phenylpropyl)-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)propyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-(2-phenylpropyl)-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): -1.529127
• LogD (pH = 7.4): 0.1464675
• Log P: 1.5577232
• 摩尔折射率: 123.9655 cm^3
• 极化性: 42.592354 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.27
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7