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

• ChemBase编号: 337548
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1c2cc(O)ccc2n(c1C)C)N)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-23(6-2)19(26)17-9-13(21)11-24(17)20(27)18-12(3)22(4)16-8-7-14(25)10-15(16)18/h7-8,10,13,17,25H,5-6,9,11,21H2,1-4H3/t13-,17-/m0/s1
• InChIKey: UOMHXVDIDGQZOX-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6607485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2504675
• LogD (pH = 7.4): -1.0351678
• Log P: 0.20511054
• 摩尔折射率: 105.5027 cm^3
• 极化性: 41.075302 Å^3
• 极化表面积: 91.8 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.36
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4