(3R,4S)-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 732869
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C19H27N3O/c1-5-6-14-9-22(10-16(14)20)19(23)18-13(4)15-8-11(2)7-12(3)17(15)21-18/h7-8,14,16,21H,5-6,9-10,20H2,1-4H3/t14-,16-/m0/s1
• InChIKey: ABQBVVJGPPFGFO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05461
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37001574
• LogD (pH = 7.4): 1.3680514
• Log P: 3.3499446
• Molar Refractivity: 95.1522 cm^3
• Polarizability: 37.382584 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.15
• LOG S: -3.32
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3