(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1,3-dicarboxamide

• ChemBase ID: 545122
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C1([C@@](C(=O)NCc2c(c3c(o2)cccc3)C)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C22H30N2O3/c1-14-15-9-7-8-10-17(15)27-18(14)13-23-20(26)22(4)12-11-16(21(22,2)3)19(25)24(5)6/h7-10,16H,11-13H2,1-6H3,(H,23,26)/t16-,22+/m0/s1
• InChIKey: AFISDXHOKOCNOK-KSFYIVLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[(3-methyl-1-benzofuran-2-yl)methyl]-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.7164 cm^3
• Polarizability: 42.09506 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.027364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1855736
• LogD (pH = 7.4): 3.1855748
• Log P: 3.1855748

供应商提供(Chembridge)

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.42