N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 684366
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(C(=O)N(C2Cc3c(C2)cccc3)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c1-23(19-9-16-6-2-3-7-17(16)10-19)21(26)18-11-20(25)24(14-18)13-15-5-4-8-22-12-15/h2-8,12,18-19H,9-11,13-14H2,1H3
• InChIKey: XQCVWOITBQQYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2104445
• LogD (pH = 7.4): 1.2817092
• Log P: 1.2827189
• 摩尔折射率: 99.6592 cm^3
• 极化性: 38.390865 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.0
• LOG S: -1.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4