1-[(3S,4R)-1-(6-cyanopyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 347796
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)14-9-22(10-15(14)20-17(24)21(3)4)16(23)12-5-6-13(7-18)19-8-12/h5-6,8,11,14-15H,9-10H2,1-4H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: XYGIIMYCIIDRMC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(6-cyanopyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(6-cyanopyridine-3-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(6-cyano-3-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5902943
• LogD (pH = 7.4): 0.59029484
• Log P: 0.5902949
• Molar Refractivity: 90.1188 cm^3
• Polarizability: 34.165333 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.45
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 3