benzyl N-{1-[(2,3-dihydro-1H-inden-4-yl)carbamoyl]pyrrolidin-3-yl}carbamate

• ChemBase编号: 495132
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CC(NC(=O)OCc2ccccc2)CC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)Nc1cccc2c1CCC2)OCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-20-11-5-9-17-8-4-10-19(17)20)25-13-12-18(14-25)23-22(27)28-15-16-6-2-1-3-7-16/h1-3,5-7,9,11,18H,4,8,10,12-15H2,(H,23,27)(H,24,26)
• InChIKey: VLVUGKJGKABTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{1-[(2,3-dihydro-1H-inden-4-yl)carbamoyl]pyrrolidin-3-yl}carbamate
• IUPAC传统名: benzyl N-{1-[(2,3-dihydro-1H-inden-4-yl)carbamoyl]pyrrolidin-3-yl}carbamate
• 别名: benzyl {1-[(2,3-dihydro-1H-inden-4-ylamino)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 13.464783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6462772
• LogD (pH = 7.4): 3.646277
• Log P: 3.6462772
• 摩尔折射率: 108.4687 cm^3
• 极化性: 40.9561 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -5.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5