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

• ChemBase ID: 404281
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1([nH]c2c(c1C)cc(cc2C)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)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C21H31N3O/c1-7-8-16-11-24(12-18(16)23(5)6)21(25)20-15(4)17-10-13(2)9-14(3)19(17)22-20/h9-10,16,18,22H,7-8,11-12H2,1-6H3/t16-,18-/m1/s1
• InChIKey: GKXHCJBMGKWEDK-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93918216
• LogD (pH = 7.4): 2.5073533
• Log P: 4.1655726
• Molar Refractivity: 105.2215 cm^3
• Polarizability: 41.07471 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.58
• LOG S: -3.89
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4