(2S,4R)-1-cyclohexyl-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 461356
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1c(OC)cccc1)C1CCCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1C[C@H](CN1C1CCCCC1)n1cnnn1
• InChI: InChI=1S/C21H30N6O2/c1-29-20-10-6-5-7-16(20)11-12-22-21(28)19-13-18(27-15-23-24-25-27)14-26(19)17-8-3-2-4-9-17/h5-7,10,15,17-19H,2-4,8-9,11-14H2,1H3,(H,22,28)/t18-,19+/m1/s1
• InChIKey: UPOZZDNOCSDNLE-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-cyclohexyl-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-cyclohexyl-N-[2-(2-methoxyphenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-cyclohexyl-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.598354
• LogD (pH = 7.4): 1.1751496
• Log P: 2.0809648
• Molar Refractivity: 123.5141 cm^3
• Polarizability: 42.733128 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.87
• LOG S: -3.65
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6