N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 392146
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1c2c(CC1)cccc2)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20-13-17(14-25(20)15-18-6-3-4-9-22-18)21(27)23-10-12-24-11-8-16-5-1-2-7-19(16)24/h1-7,9,17H,8,10-15H2,(H,23,27)
• InChIKey: QMCSWQHWGLNBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.501444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95235556
• LogD (pH = 7.4): 0.97705734
• Log P: 0.977378
• 摩尔折射率: 103.7201 cm^3
• 极化性: 39.459755 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6