N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 743394
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O3/c24-21(15-5-8-19-20(11-15)26-12-25-19)23-18-7-6-17(18)22-16-9-13-3-1-2-4-14(13)10-16/h1-5,8,11,16-18,22H,6-7,9-10,12H2,(H,23,24)/t17-,18+/m1/s1
• InChIKey: IOACJMBUFMJFIF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19921671
• LogD (pH = 7.4): 1.0236088
• Log P: 2.9445138
• Molar Refractivity: 97.7532 cm^3
• Polarizability: 38.020638 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.63
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4