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

• ChemBase编号: 736317
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H29N7O/c1-3-26-15-23-24-18(26)13-25-8-6-20(7-9-25)5-4-19(28)27(14-20)12-17-11-21-16(2)10-22-17/h10-11,15H,3-9,12-14H2,1-2H3
• InChIKey: DUUAPXXBGMLWEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6769776
• LogD (pH = 7.4): -1.2830151
• Log P: -1.124115
• 摩尔折射率: 108.2742 cm^3
• 极化性: 40.97731 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.29
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5