1-amino-N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase ID: 702341
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(C1(N)CCCC1)NCC1CN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNC(=O)C1(N)CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-15(11-17-5-4-10-24-17)13-22-9-6-16(14-22)12-21-18(23)19(20)7-2-3-8-19/h4-5,10-11,16H,2-3,6-9,12-14,20H2,1H3,(H,21,23)/b15-11+
• InChIKey: REWGVZBPXJZZDK-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• Synonyms: 1-amino-N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246831
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9957664
• LogD (pH = 7.4): -0.75914496
• Log P: 1.5744985
• Molar Refractivity: 96.3487 cm^3
• Polarizability: 37.454124 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.27
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6