2-{9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 570543
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC2(CN(C(=O)CC2)CC(=O)N)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C19H31N5O2/c1-3-8-24-15(2)16(11-21-24)12-22-9-6-19(7-10-22)5-4-18(26)23(14-19)13-17(20)25/h11H,3-10,12-14H2,1-2H3,(H2,20,25)
• InChIKey: SBDDQWIVCGNDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.06074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.934011
• LogD (pH = 7.4): -1.1908579
• Log P: -0.02302165
• 摩尔折射率: 112.9953 cm^3
• 极化性: 38.939037 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.38
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6