N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 704386
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C1(=O)N(CC(=O)N(CCn2nccc2)CC)CC2(O1)CCNCC2
• Canonical SMILES: CCN(C(=O)CN1CC2(OC1=O)CCNCC2)CCn1cccn1
• InChI: InChI=1S/C16H25N5O3/c1-2-19(10-11-21-9-3-6-18-21)14(22)12-20-13-16(24-15(20)23)4-7-17-8-5-16/h3,6,9,17H,2,4-5,7-8,10-13H2,1H3
• InChIKey: DZEJYSPIRLNZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.374016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.060143
• LogD (pH = 7.4): -3.1224256
• Log P: -0.8628614
• 摩尔折射率: 99.4011 cm^3
• 极化性: 34.312294 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6