2-[carbamoyl(methyl)amino]-N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 473443
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@@H](NC(=O)CN(C(=O)N)C)C1)C1CC1
• Canonical SMILES: O=C(CN(C(=O)N)C)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H28N6O2/c1-10-13(11(2)21-20-10)6-23-7-14(12-4-5-12)15(8-23)19-16(24)9-22(3)17(18)25/h12,14-15H,4-9H2,1-3H3,(H2,18,25)(H,19,24)(H,20,21)/t14-,15+/m1/s1
• InChIKey: ZCIVKULRBBZTRW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[carbamoyl(methyl)amino]-N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-[carbamoyl(methyl)amino]-N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7926562
• LogD (pH = 7.4): -2.0349352
• Log P: -0.94814456
• Molar Refractivity: 96.1302 cm^3
• Polarizability: 36.41646 Å^3
• Polar Surface Area: 107.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.84
• LOG S: -2.33
• Polar Surface Area: 107.35 Å^2
• Rotatable Bonds: 6