(2S,4R)-4-amino-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 847072
• Molecular Formular: C18H25ClN4O
• Molecular Mass: 348.8703
• Monoisotopic Mass: 348.17168912
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C18H25ClN4O/c1-10(2)21-18(24)16-7-12(20)8-23(16)9-15-11(3)13-5-4-6-14(19)17(13)22-15/h4-6,10,12,16,22H,7-9,20H2,1-3H3,(H,21,24)/t12-,16+/m1/s1
• InChIKey: XYKDVHQBFVSXNP-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945605
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9348044
• LogD (pH = 7.4): 0.14421132
• Log P: 2.082146
• Molar Refractivity: 97.6433 cm^3
• Polarizability: 39.28293 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.69
• LOG S: -4.04
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4