(3S,4S)-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 376209
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H29N3O4/c24-18-13-23(12-17(18)22-7-9-25-10-8-22)15-3-5-21(6-4-15)16-1-2-19-20(11-16)27-14-26-19/h1-2,11,15,17-18,24H,3-10,12-14H2/t17-,18-/m0/s1
• InChIKey: ZUEGHKWTEFHPMY-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184917
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5195196
• LogD (pH = 7.4): -1.0446653
• Log P: 0.78938055
• Molar Refractivity: 102.4619 cm^3
• Polarizability: 40.066452 Å^3
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -0.87
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 3