2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-N-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 533820
• 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)CCN(C(=O)NC(C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(NC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)22-18(26)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-16-11-20-15(3)10-21-16/h10-11,14H,4-9,12-13H2,1-3H3,(H,22,26)
• InChIKey: ARODAFXHZAJJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-N-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-isopropyl-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-isopropyl-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.024217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5329244
• LogD (pH = 7.4): -0.5329092
• Log P: -0.53290904
• 摩尔折射率: 98.5303 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: 0.49
• LOG S: -2.24
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3