(2S,4S)-N-ethyl-4-(3-hydroxypropanamido)-1-[(1-methyl-1H-indol-6-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 759032
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCO)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: OCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H28N4O3/c1-3-21-20(27)18-11-16(22-19(26)7-9-25)13-24(18)12-14-4-5-15-6-8-23(2)17(15)10-14/h4-6,8,10,16,18,25H,3,7,9,11-13H2,1-2H3,(H,21,27)(H,22,26)/t16-,18-/m0/s1
• InChIKey: BTQYCEHXBSWNRA-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(3-hydroxypropanamido)-1-[(1-methyl-1H-indol-6-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(3-hydroxypropanamido)-1-[(1-methylindol-6-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-hydroxypropanoyl)amino]-1-[(1-methyl-1H-indol-6-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.239106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3674448
• LogD (pH = 7.4): -0.040494937
• Log P: 0.090390995
• 摩尔折射率: 104.2431 cm^3
• 极化性: 41.375687 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.58
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 7