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

• ChemBase编号: 322509
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(s1)CCCC2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H23N3O2S/c21-16-9-11(10-20(16)12-5-6-12)17(22)18-8-7-15-19-13-3-1-2-4-14(13)23-15/h11-12H,1-10H2,(H,18,22)
• InChIKey: HLOAGUUWZRZOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0562707
• LogD (pH = 7.4): 1.0570613
• Log P: 1.0570714
• 摩尔折射率: 88.0145 cm^3
• 极化性: 34.002666 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
• Acid pKa: 15.374861
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3