(2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 567074
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cc[nH]2)N
• InChI: InChI=1S/C16H22N4O/c1-2-18-16(21)15-8-12(17)10-20(15)9-11-4-3-5-14-13(11)6-7-19-14/h3-7,12,15,19H,2,8-10,17H2,1H3,(H,18,21)/t12-,15+/m1/s1
• InChIKey: NTQRMNNIAXGAFN-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.05
• LOG S: -2.19
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 83.501 cm^3
• Polarizability: 33.819164 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.734071
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9122105
• LogD (pH = 7.4): -1.3452564
• Log P: 0.6281036