2-[(5-methylpyrazin-2-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762939
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C21H26N4O2S/c1-15-10-23-17(11-22-15)12-25-14-21(8-6-19(25)26)7-3-9-24(13-21)20(27)18-5-4-16(2)28-18/h4-5,10-11H,3,6-9,12-14H2,1-2H3
• InChIKey: GNGTWJYLGIKMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(5-methyl-2-thienyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3723863
• LogD (pH = 7.4): 1.3724014
• Log P: 1.3724016
• 摩尔折射率: 108.2522 cm^3
• 极化性: 41.353962 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.09
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3