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

• ChemBase编号: 781025
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)cn(c2c1cccc2)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cn(c2c1cccc2)C)N)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-22(5-2)19(25)17-10-13(20)11-23(17)18(24)15-12-21(3)16-9-7-6-8-14(15)16/h6-9,12-13,17H,4-5,10-11,20H2,1-3H3/t13-,17-/m0/s1
• InChIKey: JPFCIFCWLHPIQR-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.393932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1507807
• LogD (pH = 7.4): -0.94871444
• Log P: 0.78885937
• 摩尔折射率: 98.3721 cm^3
• 极化性: 38.712025 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: -0.06
• LOG S: -2.96
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 4