N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-3-methylpyridine-2-carboxamide

• ChemBase编号: 348570
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CNC(=O)c2ncccc2C)CC1
• Canonical SMILES: O=C(c1ncccc1C)NCC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-15-5-4-9-22-20(15)21(25)23-13-16-8-10-24(14-16)19-11-17-6-2-3-7-18(17)12-19/h2-7,9,16,19H,8,10-14H2,1H3,(H,23,25)
• InChIKey: NXRKHLQAFFGUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-3-methylpyridine-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-3-methylpyridine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.959869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47751412
• LogD (pH = 7.4): 0.7448175
• Log P: 2.9263463
• 摩尔折射率: 100.4621 cm^3
• 极化性: 38.280037 Å^3
• 极化表面积: 45.23 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: 2.94
• LOG S: -4.16
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4