3,4,7-trimethyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 453331
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C)N1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-14-9-10-15(2)19-18(14)16(3)20(23-19)22(27)25-13-7-8-17(25)21(26)24-11-5-4-6-12-24/h9-10,17,23H,4-8,11-13H2,1-3H3/t17-/m0/s1
• InChIKey: DCXRFONMDZMYBR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,4,7-trimethyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 3,4,7-trimethyl-2-{[(2S)-2-(1-piperidinylcarbonyl)-1-pyrrolidinyl]carbonyl}-1H-indole (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.416778
• LogD (pH = 7.4): 3.416778
• Log P: 3.4167783
• Molar Refractivity: 108.1459 cm^3
• Polarizability: 41.83138 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2