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

• ChemBase ID: 629631
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1c2[nH]c(c(c2ccc1)C)C
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)Cc1cccc2c1[nH]c(c2C)C)C(=O)NC(C)C
• InChI: InChI=1S/C19H28N4O/c1-11(2)21-19(24)17-8-15(20)10-23(17)9-14-6-5-7-16-12(3)13(4)22-18(14)16/h5-7,11,15,17,22H,8-10,20H2,1-4H3,(H,21,24)/t15-,17+/m1/s1
• InChIKey: MOIKBSGSWJKABR-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.841384
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6736993
• LogD (pH = 7.4): -0.20467527
• Log P: 1.7576613
• Molar Refractivity: 98.1107 cm^3
• Polarizability: 39.19506 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: 2.31
• LOG S: -3.57
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4