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

• ChemBase编号: 837380
• 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(C(=O)NCC)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCNC(=O)C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)C
• InChI: InChI=1S/C20H31N5O2/c1-4-21-19(27)16(3)24-9-7-20(8-10-24)6-5-18(26)25(14-20)13-17-12-22-15(2)11-23-17/h11-12,16H,4-10,13-14H2,1-3H3,(H,21,27)
• InChIKey: JXRDHIFXULASCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.062854
• LogD (pH = 7.4): -1.2995473
• Log P: -0.60302794
• 摩尔折射率: 103.5643 cm^3
• 极化性: 40.417515 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5