(2S,4R)-N-ethyl-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 550620
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc2c(n1C)ccc(c2)F)NC(=O)CO
• InChI: InChI=1S/C19H25FN4O3/c1-3-21-19(27)17-8-14(22-18(26)11-25)9-24(17)10-15-7-12-6-13(20)4-5-16(12)23(15)2/h4-7,14,17,25H,3,8-11H2,1-2H3,(H,21,27)(H,22,26)/t14-,17+/m1/s1
• InChIKey: XPSMWAPNOFXKMZ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.490693
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0516964
• LogD (pH = 7.4): -0.12711303
• Log P: -0.08391868
• 摩尔折射率: 99.6376 cm^3
• 极化性: 39.213684 Å^3
• 极化表面积: 86.6 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: 3
• Log P: 0.0
• LOG S: -3.25
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 6