(2S,4S)-4-amino-1-(1,6-dimethyl-1H-indole-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 497544
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@@H](C2)N)n(c2c(c1)ccc(c2)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc2c(n1C)cc(cc2)C)N
• InChI: InChI=1S/C18H24N4O2/c1-4-20-17(23)15-9-13(19)10-22(15)18(24)16-8-12-6-5-11(2)7-14(12)21(16)3/h5-8,13,15H,4,9-10,19H2,1-3H3,(H,20,23)/t13-,15-/m0/s1
• InChIKey: IZZKZHAEFLTWCS-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(1,6-dimethyl-1H-indole-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(1,6-dimethylindole-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(1,6-dimethyl-1H-indol-2-yl)carbonyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2978384
• LogD (pH = 7.4): -1.0957575
• Log P: 0.6417979
• Molar Refractivity: 93.6455 cm^3
• Polarizability: 36.78963 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.8
• LOG S: -2.22
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 3