8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-N-(propan-2-yl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 678629
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NC(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(NC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)22-18(26)23-8-4-6-19(12-23)7-5-17(25)24(13-19)11-16-10-20-15(3)9-21-16/h9-10,14H,4-8,11-13H2,1-3H3,(H,22,26)
• InChIKey: FWNWGSXCESKKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-N-(propan-2-yl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-isopropyl-8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-isopropyl-8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.895718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3770175
• LogD (pH = 7.4): -0.37700176
• Log P: -0.37700155
• 摩尔折射率: 98.3763 cm^3
• 极化性: 38.197094 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.61
• LOG S: -2.34
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3