(3S,4R)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 565099
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C24H29N3O/c1-16-9-11-18(12-10-16)20-14-27(15-22(20)25(3)4)24(28)21-13-19-8-6-7-17(2)23(19)26(21)5/h6-13,20,22H,14-15H2,1-5H3/t20-,22+/m0/s1
• InChIKey: BCOXWNPDBQGWKJ-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(1,7-dimethylindole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.210575
• LogD (pH = 7.4): 2.953945
• Log P: 4.120494
• Molar Refractivity: 115.97 cm^3
• Polarizability: 45.164734 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -4.25
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3