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

• ChemBase编号: 781147
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)N(CC)CC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)CC
• InChI: InChI=1S/C20H31N5O2/c1-4-23(5-2)19(27)24-10-8-20(9-11-24)7-6-18(26)25(15-20)14-17-13-21-16(3)12-22-17/h12-13H,4-11,14-15H2,1-3H3
• InChIKey: FZWADMNHEXZNOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3690155
• LogD (pH = 7.4): -0.36900023
• Log P: -0.36900002
• 摩尔折射率: 103.7568 cm^3
• 极化性: 40.033745 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4