3-(1H-1,2,3-benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-[methyl(propyl)amino]pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 392200
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1nc2c(n1CCC(=O)N1C[C@@H]([C@H](C1)O)N(CCC)C)cccc2
• Canonical SMILES: CCCN([C@H]1CN(C[C@@H]1O)C(=O)CCn1nnc2c1cccc2)C
• InChI: InChI=1S/C17H25N5O2/c1-3-9-20(2)15-11-21(12-16(15)23)17(24)8-10-22-14-7-5-4-6-13(14)18-19-22/h4-7,15-16,23H,3,8-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: LUKDAPXEMIRMQD-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-[methyl(propyl)amino]pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-[methyl(propyl)amino]pyrrolidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4-[methyl(propyl)amino]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.158911
• LogD (pH = 7.4): -0.4879772
• Log P: 0.93624586
• Molar Refractivity: 102.6291 cm^3
• Polarizability: 36.65038 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -2.2
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6