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

• ChemBase ID: 696552
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)14-11-25(12-17(14)23-20(27)24(3)4)19(26)10-9-18-21-15-7-5-6-8-16(15)22-18/h5-8,13-14,17H,9-12H2,1-4H3,(H,21,22)(H,23,27)/t14-,17+/m0/s1
• InChIKey: DQUXORJTKFXSPS-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9089287
• LogD (pH = 7.4): 1.138622
• Log P: 1.1426235
• Molar Refractivity: 103.9144 cm^3
• Polarizability: 41.40545 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.93
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5