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

• ChemBase ID: 454646
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)C2=Cc3c(OC=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)C1=Cc2ccccc2OC=C1)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)17-12-24(13-18(17)22-21(26)23(3)4)20(25)16-9-10-27-19-8-6-5-7-15(19)11-16/h5-11,14,17-18H,12-13H2,1-4H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: GAFGSSPDEQVOGQ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8476022
• LogD (pH = 7.4): 1.8476037
• Log P: 1.8476038
• Molar Refractivity: 105.8536 cm^3
• Polarizability: 40.31152 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.81
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3