1-[(3S,4R)-1-[2-(2H-indazol-2-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 609085
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1C[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)Cn1cc2c(n1)cccc2)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)15-10-23(11-17(15)20-19(26)22(3)4)18(25)12-24-9-14-7-5-6-8-16(14)21-24/h5-9,13,15,17H,10-12H2,1-4H3,(H,20,26)/t15-,17+/m0/s1
• InChIKey: WNZYLCRXYRORTB-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[2-(2H-indazol-2-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[2-(indazol-2-yl)acetyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(2H-indazol-2-ylacetyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1895931
• LogD (pH = 7.4): 1.1896082
• Log P: 1.1896083
• Molar Refractivity: 110.7361 cm^3
• Polarizability: 39.566425 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.95
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4