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

• ChemBase编号: 728313
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CNCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H27N5O2/c1-14-8-21-15(9-20-14)11-23-13-18(6-4-16(23)24)5-3-7-22(12-18)17(25)10-19-2/h8-9,19H,3-7,10-13H2,1-2H3
• InChIKey: ISSUSMJLDRGASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylamino)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(methylamino)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(N-methylglycyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5079803
• LogD (pH = 7.4): -2.9564965
• Log P: -1.5320646
• 摩尔折射率: 93.7698 cm^3
• 极化性: 36.742573 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.31
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4