N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 428896
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: N1(C(=O)c2occc2)C[C@@H]([C@@H](NC(=O)c2sccc2)C1)C1CC1
• Canonical SMILES: O=C(c1ccco1)N1C[C@@H]([C@H](C1)NC(=O)c1cccs1)C1CC1
• InChI: InChI=1S/C17H18N2O3S/c20-16(15-4-2-8-23-15)18-13-10-19(9-12(13)11-5-6-11)17(21)14-3-1-7-22-14/h1-4,7-8,11-13H,5-6,9-10H2,(H,18,20)/t12-,13+/m1/s1
• InChIKey: FIJYZXIRJOBHJA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furoyl)pyrrolidin-3-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.246011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8157908
• LogD (pH = 7.4): 1.8157908
• Log P: 1.8157908
• 摩尔折射率: 86.6051 cm^3
• 极化性: 32.637764 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4