6-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 449038
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c2c(cc1C(=O)N)CCN(C2)C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c1-22-17(20(21)25)10-15-8-9-23(12-18(15)22)19(24)11-14-7-6-13-4-2-3-5-16(13)14/h2-5,10,14H,6-9,11-12H2,1H3,(H2,21,25)
• InChIKey: GQXBIYHTCZNAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-(2,3-dihydro-1H-inden-1-ylacetyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.11928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7912508
• LogD (pH = 7.4): 1.7912512
• Log P: 1.7912512
• 摩尔折射率: 97.7809 cm^3
• 极化性: 36.626835 Å^3
• 极化表面积: 68.33 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: 2.55
• LOG S: -3.84
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 3