(2S,4R)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 788082
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C(Oc2cc3c(cc2)CCC3)(C)C)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-5-22-19(25)18-12-16(13-24(18)4)23-20(26)21(2,3)27-17-10-9-14-7-6-8-15(14)11-17/h9-11,16,18H,5-8,12-13H2,1-4H3,(H,22,25)(H,23,26)/t16-,18+/m1/s1
• InChIKey: IEMODIMBHUIBMP-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]amino}-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.142835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0265099
• LogD (pH = 7.4): 2.0871623
• Log P: 2.1498344
• 摩尔折射率: 105.2962 cm^3
• 极化性: 40.960316 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.18
• LOG S: -3.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6