N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide

• ChemBase ID: 586982
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)C(C)C)NC(=O)Cc1cnccc1
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)NC(=O)Cc1cccnc1)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-23-9-8-21-12-16(14(2)3)17(13-21)20-18(22)10-15-6-5-7-19-11-15/h5-7,11,14,16-17H,4,8-10,12-13H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: OZIHZFUURVBSEM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-ethoxyethyl)-4-isopropylpyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-(2-ethoxyethyl)-4-isopropyl-3-pyrrolidinyl]-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8511535
• LogD (pH = 7.4): -0.09828755
• Log P: 1.2976453
• Molar Refractivity: 91.8714 cm^3
• Polarizability: 36.06441 Å^3
• Polar Surface Area: 54.46 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: 0.9
• LOG S: -1.0
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8