N-(2,3-dihydro-1H-inden-5-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 835451
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)Nc2cc3c(cc2)CCC3)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H24N2O2/c1-25-20-10-3-2-8-18(20)19-9-5-13-23(19)21(24)22-17-12-11-15-6-4-7-16(15)14-17/h2-3,8,10-12,14,19H,4-7,9,13H2,1H3,(H,22,24)
• InChIKey: FZJUPOQMWIJNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.685868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3648148
• LogD (pH = 7.4): 4.3648143
• Log P: 4.3648148
• 摩尔折射率: 100.5593 cm^3
• 极化性: 37.888332 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.95
• LOG S: -5.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3