diethyl({2-ethyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]furan-3-yl}methyl)amine

• ChemBase ID: 470402
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: c1(C(=O)N2[C@H](CN3CCCC3)CCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCC[C@H]1CN1CCCC1)CC
• InChI: InChI=1S/C21H35N3O2/c1-4-19-17(15-22(5-2)6-3)14-20(26-19)21(25)24-13-9-10-18(24)16-23-11-7-8-12-23/h14,18H,4-13,15-16H2,1-3H3/t18-/m0/s1
• InChIKey: ZFHBQJVZEWZBNJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-ethyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]furan-3-yl}methyl)amine
• IUPAC Traditional name: diethyl({2-ethyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]furan-3-yl}methyl)amine
• Synonyms: N-ethyl-N-[(2-ethyl-5-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-3-furyl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9922678
• LogD (pH = 7.4): 0.50517935
• Log P: 2.5985878
• Molar Refractivity: 107.8056 cm^3
• Polarizability: 41.010574 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -4.53
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 8