2-cyclopropyl-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822863
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCn1nnnc1C)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C17H28N6O/c1-14-18-19-20-23(14)10-2-9-21-11-7-17(8-12-21)6-5-16(24)22(13-17)15-3-4-15/h15H,2-13H2,1H3
• InChIKey: VRZXZSIKDSVUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.416986
• LogD (pH = 7.4): -1.981373
• Log P: -0.09551142
• 摩尔折射率: 105.2331 cm^3
• 极化性: 35.270775 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5