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

• ChemBase ID: 345403
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)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)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)14-10-23(11-17(14)21-19(25)22(3)4)18(24)16-9-13-7-5-6-8-15(13)20-16/h5-9,12,14,17,20H,10-11H2,1-4H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: SVHRJMBAJQBYDD-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.58
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 1.04

JChem

• Molar Refractivity: 97.8901 cm^3
• Polarizability: 38.39982 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.327073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5847837
• LogD (pH = 7.4): 1.5847794
• Log P: 1.5847839