N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide

• ChemBase ID: 754365
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOCC)C1)C1CC1)Cc1ncccc1C
• Canonical SMILES: CCOCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H29N3O2/c1-3-24-10-8-19(23)21-18-13-22(11-16(18)15-6-7-15)12-17-14(2)5-4-9-20-17/h4-5,9,15-16,18H,3,6-8,10-13H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
• InChIKey: WOSKXFTZWUZGLX-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-3-ethoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7623286
• LogD (pH = 7.4): 0.9446484
• Log P: 1.4288126
• Molar Refractivity: 94.5882 cm^3
• Polarizability: 37.100883 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: 1.01
• LOG S: -1.18
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8