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

• ChemBase编号: 691799
• 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)CCN(CC2)CCCn1nnnc1)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C19H28N8O/c1-16-11-21-17(12-20-16)13-26-14-19(4-3-18(26)28)5-9-25(10-6-19)7-2-8-27-15-22-23-24-27/h11-12,15H,2-10,13-14H2,1H3
• InChIKey: CDCUGANTEZNURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(1H-tetrazol-1-yl)propyl]-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): -4.517901
• LogD (pH = 7.4): -3.109827
• Log P: -1.1821704
• 摩尔折射率: 117.9493 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: -0.15
• LOG S: -3.19
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6