N-(1-methyl-1H-pyrazol-3-yl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}acetamide

• ChemBase编号: 348151
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1c(ccn1C)NC(=O)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C14H21N5O3/c1-18-7-3-11(17-18)16-12(20)9-19-6-2-4-14(5-8-19)10-15-13(21)22-14/h3,7H,2,4-6,8-10H2,1H3,(H,15,21)(H,16,17,20)
• InChIKey: POHVJFTXPYCWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}acetamide
• IUPAC传统名: N-(1-methylpyrazol-3-yl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}acetamide
• 别名: N-(1-methyl-1H-pyrazol-3-yl)-2-(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.3728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5523095
• LogD (pH = 7.4): -0.12953837
• Log P: 0.043694235
• 摩尔折射率: 92.5813 cm^3
• 极化性: 30.56642 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.94
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3