(3S,4R)-N,N-dimethyl-1-(1-methyl-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 634577
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N3O/c1-5-8-15-12-22(13-18(15)20(2)3)19(23)17-11-14-9-6-7-10-16(14)21(17)4/h6-7,9-11,15,18H,5,8,12-13H2,1-4H3/t15-,18-/m1/s1
• InChIKey: GUBQYVZKZFRFLJ-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-(1-methyl-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-(1-methylindole-2-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.37740594
• LogD (pH = 7.4): 1.1907651
• Log P: 2.8489847
• Molar Refractivity: 94.9946 cm^3
• Polarizability: 37.539867 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.59
• LOG S: -2.84
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4