(2S,4R)-4-amino-N,N-diethyl-1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 377570
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)n(c2c(c1C)cc(cc2)F)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)c2c(n1C)ccc(c2)F)N)CC
• InChI: InChI=1S/C20H27FN4O2/c1-5-24(6-2)19(26)17-10-14(22)11-25(17)20(27)18-12(3)15-9-13(21)7-8-16(15)23(18)4/h7-9,14,17H,5-6,10-11,22H2,1-4H3/t14-,17+/m1/s1
• InChIKey: NDFCOQCVIJHWBY-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(5-fluoro-1,3-dimethylindole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.392185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5746516
• LogD (pH = 7.4): -0.37256753
• Log P: 1.3649838
• 摩尔折射率: 103.5072 cm^3
• 极化性: 40.132816 Å^3
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.38
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 4