1-[(1-{6-[3-(aminomethyl)pyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 699354
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC(CC2)CN)cc1
• Canonical SMILES: NCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H31N5O2/c22-12-17-7-11-25(15-17)19-4-3-18(13-23-19)21(28)24-9-5-16(6-10-24)14-26-8-1-2-20(26)27/h3-4,13,16-17H,1-2,5-12,14-15,22H2
• InChIKey: XSZUBJRWTBASET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{6-[3-(aminomethyl)pyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{6-[3-(aminomethyl)pyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-{[1-({6-[3-(aminomethyl)pyrrolidin-1-yl]pyridin-3-yl}carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1324604
• LogD (pH = 7.4): -2.3703198
• Log P: -0.033862013
• Molar Refractivity: 110.4506 cm^3
• Polarizability: 41.58507 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -2.76
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 5