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

• ChemBase编号: 732334
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: N1(C(=O)CCC2(C1)CN(CCCn1nnnc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)CCCn2cnnn2)CCC1=O
• InChI: InChI=1S/C19H28N8O/c1-16-10-21-17(11-20-16)12-26-14-19(6-4-18(26)28)5-2-7-25(13-19)8-3-9-27-15-22-23-24-27/h10-11,15H,2-9,12-14H2,1H3
• InChIKey: QLAXOQXHHTXPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1H-tetrazol-1-yl)propyl]-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): -4.3006825
• LogD (pH = 7.4): -2.7903001
• Log P: -1.0262629
• 摩尔折射率: 117.7953 cm^3
• 极化性: 40.129807 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6