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

• ChemBase编号: 721170
• 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)CCN(CC(=O)NC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CNC(=O)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H27N5O2/c1-14-9-21-15(10-20-14)11-23-13-18(4-3-17(23)25)5-7-22(8-6-18)12-16(24)19-2/h9-10H,3-8,11-13H2,1-2H3,(H,19,24)
• InChIKey: ODEVXZMZUWSYON-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.6381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7084198
• LogD (pH = 7.4): -2.0035286
• Log P: -1.5286001
• 摩尔折射率: 94.3218 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: -0.49
• LOG S: -2.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4