(2S)-2-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide

• ChemBase ID: 819673
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)[C@H]1N(C(=O)N)CCC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1C(=O)N)nc[nH]2
• InChI: InChI=1S/C19H30N6O2/c1-2-8-24-10-5-14-16(22-13-21-14)19(24)6-11-23(12-7-19)17(26)15-4-3-9-25(15)18(20)27/h13,15H,2-12H2,1H3,(H2,20,27)(H,21,22)/t15-/m0/s1
• InChIKey: IALJIQKEYPTPDB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.953877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9014266
• LogD (pH = 7.4): -1.3515421
• Log P: -0.62738836
• Molar Refractivity: 103.0287 cm^3
• Polarizability: 39.450832 Å^3
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.76
• LOG S: -2.59
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 3