N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide

• ChemBase编号: 568376
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2CCC3(OC(=O)NC3)CC2)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H24N6O3/c1-2-25-12-16(22-23-25)21-17(26)15-5-3-4-14(10-15)11-24-8-6-19(7-9-24)13-20-18(27)28-19/h3-5,10,12H,2,6-9,11,13H2,1H3,(H,20,27)(H,21,26)
• InChIKey: DGZAUNUPYQNFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.882773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8701004
• LogD (pH = 7.4): 0.8605604
• Log P: 1.4063364
• 摩尔折射率: 116.8265 cm^3
• 极化性: 39.225655 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.33
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5