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

• ChemBase编号: 642583
• 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(CCC(=O)N(C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)CCC(=O)N(C)C)CCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-16-12-22-17(13-21-16)14-25-15-20(6-4-19(25)27)7-10-24(11-8-20)9-5-18(26)23(2)3/h12-13H,4-11,14-15H2,1-3H3
• InChIKey: NASUDDWXTYBNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.430036
• LogD (pH = 7.4): -3.0813742
• Log P: -1.0679113
• 摩尔折射率: 103.9179 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: -0.52
• LOG S: -2.79
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5