(2S,4R)-N-(2-methoxyethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 662763
• Molecular Formular: C28H42N4O3
• Molecular Mass: 482.65808
• Monoisotopic Mass: 482.32569122
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c2c(ccc1OC)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C28H42N4O3/c1-4-14-31-15-11-23(12-16-31)32-20-22(18-26(32)28(33)29-13-17-34-2)30-19-25-24-8-6-5-7-21(24)9-10-27(25)35-3/h5-10,22-23,26,30H,4,11-20H2,1-3H3,(H,29,33)/t22-,26+/m1/s1
• InChIKey: LMODJLDUKQSIJX-GJZUVCINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(2-methoxyethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(2-methoxyethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(2-methoxyethyl)-4-{[(2-methoxy-1-naphthyl)methyl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.47
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 3.51

JChem

• Molar Refractivity: 141.1211 cm^3
• Polarizability: 56.701103 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 15.324406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1384335
• LogD (pH = 7.4): -1.4146552
• Log P: 2.2960806