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

• ChemBase编号: 393524
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(CC(=O)N(C2Cc3c(C2)cccc3)C)CC2(O1)CCNCC2
• Canonical SMILES: CN(C(=O)CN1CC2(OC1=O)CCNCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O3/c1-21(16-10-14-4-2-3-5-15(14)11-16)17(23)12-22-13-19(25-18(22)24)6-8-20-9-7-19/h2-5,16,20H,6-13H2,1H3
• InChIKey: MZUTYHORJJQSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-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: 18.381134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5336092
• LogD (pH = 7.4): -1.5960228
• Log P: 0.66353965
• 摩尔折射率: 94.0075 cm^3
• 极化性: 36.725044 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3