2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 754888
• 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)CN(C(=O)Cn1nnnc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H24N8O2/c1-14-7-20-15(8-19-14)9-25-12-18(5-3-16(25)27)4-2-6-24(11-18)17(28)10-26-13-21-22-23-26/h7-8,13H,2-6,9-12H2,1H3
• InChIKey: QKQNDXARURGOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1H-tetrazol-1-ylacetyl)-2,8-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): -1.9864897
• LogD (pH = 7.4): -1.9864745
• Log P: -1.9864744
• 摩尔折射率: 112.611 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: -1.0
• LOG S: -2.46
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4