(2S,4S)-4-[(adamantan-2-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 420495
• Molecular Formular: C28H41N3O
• Molecular Mass: 435.64464
• Monoisotopic Mass: 435.32496295
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC1C2CC3CC1CC(C2)C3)CC
• InChI: InChI=1S/C28H41N3O/c1-3-30(4-2)28(32)26-16-24(17-31(26)25-14-20-7-5-6-8-21(20)15-25)29-27-22-10-18-9-19(12-22)13-23(27)11-18/h5-8,18-19,22-27,29H,3-4,9-17H2,1-2H3/t18?,19?,22?,23?,24-,26-,27?/m0/s1
• InChIKey: LNKSVOKYBCMMBL-NITYFSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(adamantan-2-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(adamantan-2-ylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(2-adamantylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43900323
• LogD (pH = 7.4): 1.198388
• Log P: 4.1065254
• Molar Refractivity: 130.0194 cm^3
• Polarizability: 51.326973 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.11
• LOG S: -3.74
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4