1-methyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 850738
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(CC(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)nccc1C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cn1nccc1C
• InChI: InChI=1S/C16H25N5O2/c1-13-4-7-18-21(13)11-15(23)20-10-9-19(2)16(12-20)5-3-14(22)17-8-6-16/h4,7H,3,5-6,8-12H2,1-2H3,(H,17,22)
• InChIKey: CWTRIDWFJYQZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(5-methylpyrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.21236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5376692
• LogD (pH = 7.4): -1.7830099
• Log P: -1.1414591
• 摩尔折射率: 98.5755 cm^3
• 极化性: 33.51211 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2