N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 772674
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCn1nccc1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)CCCn1cccn1
• InChI: InChI=1S/C19H30N4O2/c24-19(3-1-9-23-10-2-8-20-23)21-18-14-22(13-17(18)15-4-5-15)16-6-11-25-12-7-16/h2,8,10,15-18H,1,3-7,9,11-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: CNSHPBGDHXKRPW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-(pyrazol-1-yl)butanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9063437
• LogD (pH = 7.4): -1.6806176
• Log P: 0.49671447
• Molar Refractivity: 108.0443 cm^3
• Polarizability: 37.84798 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.73
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7