N-ethyl-N-methyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 667929
• 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(CC(=O)N(CC)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCN(C(=O)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)C
• InChI: InChI=1S/C20H31N5O2/c1-4-23(3)19(27)14-24-9-7-20(8-10-24)6-5-18(26)25(15-20)13-17-12-21-16(2)11-22-17/h11-12H,4-10,13-15H2,1-3H3
• InChIKey: DLGZFMLKUPAUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N-ethyl-N-methyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: N-ethyl-N-methyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3389533
• LogD (pH = 7.4): -1.5854182
• Log P: -0.94811606
• 摩尔折射率: 103.9671 cm^3
• 极化性: 40.417515 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5