(2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 533808
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(N(Cc1cnccc1)CCc1c[nH]c2c1cccc2)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O/c22-17-10-20(25-13-17)21(27)26(14-15-4-3-8-23-11-15)9-7-16-12-24-19-6-2-1-5-18(16)19/h1-6,8,11-12,17,20,24-25H,7,9-10,13-14,22H2/t17-,20+/m1/s1
• InChIKey: OXJNZRPCLIEATA-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.15535
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5985706
• LogD (pH = 7.4): -1.3947428
• Log P: 0.9073857
• Molar Refractivity: 105.5651 cm^3
• Polarizability: 42.519325 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.54
• LOG S: -1.01
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6