3,3-dimethyl-1-[(3S,4R)-1-(1-methyl-1H-indole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 786299
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)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)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)16-11-24(12-17(16)21-20(26)22(3)4)19(25)15-7-6-8-18-14(15)9-10-23(18)5/h6-10,13,16-17H,11-12H2,1-5H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: PPVJMOVAEYLXEO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-1-(1-methyl-1H-indole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-(1-methylindole-4-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(1-methyl-1H-indol-4-yl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8884586
• LogD (pH = 7.4): 1.8884588
• Log P: 1.8884588
• Molar Refractivity: 102.9093 cm^3
• Polarizability: 40.158646 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.81
• LOG S: -3.35
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 3