N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 535865
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(s1)cccc2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N3O2S/c23-18-11-13(12-22(18)14-5-1-2-6-14)19(24)20-10-9-17-21-15-7-3-4-8-16(15)25-17/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,20,24)
• InChIKey: HPYFHYPLWNADDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.457563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9689324
• LogD (pH = 7.4): 1.9690311
• Log P: 1.9690323
• 摩尔折射率: 96.0823 cm^3
• 极化性: 38.680542 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.66
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5