(3S,4R)-N,N-dimethyl-1-[(3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 510755
• Molecular Formular: C19H29N3
• Molecular Mass: 299.45366
• Monoisotopic Mass: 299.23614794
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C19H29N3/c1-5-8-15-11-22(13-19(15)21(3)4)12-18-14(2)16-9-6-7-10-17(16)20-18/h6-7,9-10,15,19-20H,5,8,11-13H2,1-4H3/t15-,19-/m1/s1
• InChIKey: QWRWWNVFMDJYQU-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.766659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12865783
• LogD (pH = 7.4): 1.2350214
• Log P: 3.7821343
• Molar Refractivity: 94.81 cm^3
• Polarizability: 38.154003 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.39
• LOG S: -3.27
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 5