3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]urea

• ChemBase ID: 830035
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)14-10-24(11-17(14)22-19(26)23(3)4)18(25)13-5-6-15-16(9-13)21-8-7-20-15/h5-9,12,14,17H,10-11H2,1-4H3,(H,22,26)/t14-,17+/m0/s1
• InChIKey: ZVEZZOVDLRLCBH-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(6-quinoxalinylcarbonyl)-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89183575
• LogD (pH = 7.4): 0.89185315
• Log P: 0.8918534
• Molar Refractivity: 98.3185 cm^3
• Polarizability: 38.919163 Å^3
• Polar Surface Area: 78.43 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: 0.62
• LOG S: -2.32
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3