N-[(3S,4R)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 639337
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)19-13-24(14-20(19)23-16(3)26)11-17-6-7-21(27-4)18(10-17)12-25-9-5-8-22-25/h5-10,15,19-20H,11-14H2,1-4H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: RNQHGLKEACCAEN-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.444138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80050766
• LogD (pH = 7.4): 0.9475354
• Log P: 2.0902805
• Molar Refractivity: 118.1061 cm^3
• Polarizability: 41.42518 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.17