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

• ChemBase编号: 847003
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1nnnc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H24N8O2/c1-14-8-20-15(9-19-14)10-25-12-18(3-2-16(25)27)4-6-24(7-5-18)17(28)11-26-13-21-22-23-26/h8-9,13H,2-7,10-12H2,1H3
• InChIKey: BILAFIFIQYXNBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1423972
• LogD (pH = 7.4): -2.142382
• Log P: -2.142382
• 摩尔折射率: 112.765 cm^3
• 极化性: 38.11561 Å^3
• 极化表面积: 110.0 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: 7
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.35
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4