1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 594298
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)C2(N)CCCC2)CC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H25N5O2/c19-18(6-1-2-7-18)17(24)20-10-14-5-8-23(12-14)11-13-3-4-15-16(9-13)22-25-21-15/h3-4,9,14H,1-2,5-8,10-12,19H2,(H,20,24)
• InChIKey: XTMWXKGJIGBWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: 1-amino-N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.720571
• LogD (pH = 7.4): -1.5090805
• Log P: 1.0109977
• Molar Refractivity: 95.434 cm^3
• Polarizability: 37.86896 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -2.15
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5