N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-ethylpiperidine-4-carboxamide

• ChemBase编号: 338792
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CC(NC(=O)C2CCN(CC2)CC)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCC(CC1)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-2-23-9-7-15(8-10-23)21(26)22-18-13-20(25)24(14-18)19-11-16-5-3-4-6-17(16)12-19/h3-6,15,18-19H,2,7-14H2,1H3,(H,22,26)
• InChIKey: JXVSMUNFVIEMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-ethylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-ethylpiperidine-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-1-ethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.693605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8906466
• LogD (pH = 7.4): -0.39367357
• Log P: 1.393259
• 摩尔折射率: 102.2857 cm^3
• 极化性: 39.704636 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3