N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase ID: 852528
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]1[C@H](CN(C1)CCOC)C(C)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)NC(=O)CCn1c(C)cccc1=O)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)16-12-21(10-11-25-4)13-17(16)20-18(23)8-9-22-15(3)6-5-7-19(22)24/h5-7,14,16-17H,8-13H2,1-4H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: DMMZYRKORWWVOG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.815375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3617916
• LogD (pH = 7.4): -0.6756681
• Log P: 0.70512235
• Molar Refractivity: 101.4592 cm^3
• Polarizability: 38.422817 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.4
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 8