(2S,4S)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 383735
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]c2c(c1C)cccc2C)NC(=O)CO
• InChI: InChI=1S/C20H28N4O3/c1-4-21-20(27)17-8-14(22-18(26)11-25)9-24(17)10-16-13(3)15-7-5-6-12(2)19(15)23-16/h5-7,14,17,23,25H,4,8-11H2,1-3H3,(H,21,27)(H,22,26)/t14-,17-/m0/s1
• InChIKey: UQXXLLXRTKLKPW-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.594619
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.63371855
• LogD (pH = 7.4): 0.5000426
• Log P: 0.5765461
• 摩尔折射率: 104.6069 cm^3
• 极化性: 41.30291 Å^3
• 极化表面积: 97.46 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: 4
• Log P: 0.38
• LOG S: -2.24
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 6