(2S,4S)-4-amino-N,N-diethyl-1-[6-(propan-2-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 712895
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2[nH]c3c(c2)ccc(c3)C(C)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc2c([nH]1)cc(cc2)C(C)C)N)CC
• InChI: InChI=1S/C21H30N4O2/c1-5-24(6-2)21(27)19-11-16(22)12-25(19)20(26)18-10-15-8-7-14(13(3)4)9-17(15)23-18/h7-10,13,16,19,23H,5-6,11-12,22H2,1-4H3/t16-,19-/m0/s1
• InChIKey: IPTMEZAABQXVDI-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[6-(propan-2-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(6-isopropyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(6-isopropyl-1H-indol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.464664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2094419
• LogD (pH = 7.4): -0.007361129
• Log P: 1.7301936
• 摩尔折射率: 107.5437 cm^3
• 极化性: 42.399807 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5