(2S,4R)-1-(1-benzofuran-5-ylmethyl)-4-cyclobutaneamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 688379
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1cc2c(occ2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cco2)NC(=O)C1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-2-22-21(26)18-11-17(23-20(25)15-4-3-5-15)13-24(18)12-14-6-7-19-16(10-14)8-9-27-19/h6-10,15,17-18H,2-5,11-13H2,1H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1
• InChIKey: LSPBZHZDMKIGQK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-benzofuran-5-ylmethyl)-4-cyclobutaneamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1-benzofuran-5-ylmethyl)-4-cyclobutaneamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(1-benzofuran-5-ylmethyl)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.61009145
• LogD (pH = 7.4): 1.669258
• Log P: 1.7316766
• 摩尔折射率: 102.6996 cm^3
• 极化性: 41.125107 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.104378
• 质子受体: 3