N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 621776
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C20H26N2O2/c1-21(17-10-15-6-2-3-7-16(15)11-17)19(24)13-22-14-20(12-18(22)23)8-4-5-9-20/h2-3,6-7,17H,4-5,8-14H2,1H3
• InChIKey: GSRMWCPQKVOKRS-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-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.471863
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0436344
• LogD (pH = 7.4): 2.0436347
• Log P: 2.0436347
• 摩尔折射率: 93.4717 cm^3
• 极化性: 36.335873 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.81
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3