N-cyclopropyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 630688
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: C1(C(=O)N(C2CC2)Cc2nccs2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O2S/c23-17-9-13(10-21(17)11-14-3-1-2-6-19-14)18(24)22(15-4-5-15)12-16-20-7-8-25-16/h1-3,6-8,13,15H,4-5,9-12H2
• InChIKey: JKLOLVZCEDDOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-cyclopropyl-5-oxo-1-(2-pyridinylmethyl)-N-(1,3-thiazol-2-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15551792
• LogD (pH = 7.4): 0.17316775
• Log P: 0.17339772
• 摩尔折射率: 93.1488 cm^3
• 极化性: 36.21503 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.88
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6