(2S,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-(2,5-dimethylfuran-3-amido)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 462945
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](C(=O)N(C3Cc4c(C3)cccc4)C)NC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)[C@H]1NC[C@@H](C1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H27N3O3/c1-13-8-19(14(2)28-13)21(26)24-17-11-20(23-12-17)22(27)25(3)18-9-15-6-4-5-7-16(15)10-18/h4-8,17-18,20,23H,9-12H2,1-3H3,(H,24,26)/t17-,20+/m1/s1
• InChIKey: ALICARZGYNZLQU-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-(2,5-dimethylfuran-3-amido)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-(2,5-dimethylfuran-3-amido)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-[(2,5-dimethyl-3-furoyl)amino]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.69782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4249586
• LogD (pH = 7.4): 0.045343764
• Log P: 1.6138678
• 摩尔折射率: 107.9298 cm^3
• 极化性: 41.009575 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.7
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4