1-cyclopentyl-N-(1H-indol-6-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 699232
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc2[nH]ccc2cc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H23N3O2/c23-18-10-15(12-22(18)16-3-1-2-4-16)19(24)21-11-13-5-6-14-7-8-20-17(14)9-13/h5-9,15-16,20H,1-4,10-12H2,(H,21,24)
• InChIKey: LCSGYRHMKQTKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(1H-indol-6-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(1H-indol-6-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(1H-indol-6-ylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.600319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6173891
• LogD (pH = 7.4): 1.6173892
• Log P: 1.6173892
• 摩尔折射率: 92.0717 cm^3
• 极化性: 36.743626 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.76
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4