1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 407903
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nc(N2CC3(N(CC2)C)CCC(=O)NCC3)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23-10-11-25(14-19(23)5-4-17(26)21-7-6-19)16-13-20-12-15(22-16)18(27)24-8-2-3-9-24/h12-13H,2-11,14H2,1H3,(H,21,26)
• InChIKey: MZWGJWUTDZXPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.919937
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1884086
• LogD (pH = 7.4): -1.414421
• Log P: -0.53047657
• 摩尔折射率: 103.2913 cm^3
• 极化性: 38.883564 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.52
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2