1-tert-butyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 359148
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(s1)CCCC2)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N3O2S/c1-18(2,3)21-11-12(10-16(21)22)17(23)19-9-8-15-20-13-6-4-5-7-14(13)24-15/h12H,4-11H2,1-3H3,(H,19,23)
• InChIKey: XBLWLXAJFVYQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.524747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6446657
• LogD (pH = 7.4): 1.6454564
• Log P: 1.6454666
• 摩尔折射率: 94.6089 cm^3
• 极化性: 36.553303 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: 2.28
• LOG S: -3.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5