7-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 837450
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(n(nnn1)c1ccccc1)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1nnnn1c1ccccc1)COCC2
• InChI: InChI=1S/C16H19N5O2/c22-15-6-7-16(8-9-23-12-16)11-20(15)10-14-17-18-19-21(14)13-4-2-1-3-5-13/h1-5H,6-12H2
• InChIKey: IBWZYLBWGKBLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(1-phenyl-1H-tetrazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5554953
• LogD (pH = 7.4): 0.5554955
• Log P: 0.5554955
• 摩尔折射率: 86.2941 cm^3
• 极化性: 32.691727 Å^3
• 极化表面积: 73.14 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: 1.15
• LOG S: -3.03
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3