1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 565318
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CNC(=O)C2(N)CCCC2)CC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O/c21-20(8-3-4-9-20)19(24)22-13-15-7-10-23(14-15)18-11-16-5-1-2-6-17(16)12-18/h1-2,5-6,15,18H,3-4,7-14,21H2,(H,22,24)
• InChIKey: KCDZMOCAQMOMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: 1-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.788535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1948247
• LogD (pH = 7.4): -1.5554682
• Log P: 2.0492918
• Molar Refractivity: 97.092 cm^3
• Polarizability: 38.03851 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -3.19
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4