N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 679362
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CN1C(=O)OC2(C1)CCNCC2)C
• Canonical SMILES: CN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H31N5O3/c1-13(2)24-15(4)16(14(3)21-24)10-22(5)17(25)11-23-12-19(27-18(23)26)6-8-20-9-7-19/h13,20H,6-12H2,1-5H3
• InChIKey: YENSVWWBNMQEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.37311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.391566
• LogD (pH = 7.4): -2.452188
• Log P: -0.19260263
• 摩尔折射率: 114.0847 cm^3
• 极化性: 39.57634 Å^3
• 极化表面积: 79.7 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: 1.14
• LOG S: -2.93
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5