(3R,4S)-1-[(2-methyl-2H-1,2,3-benzotriazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 536735
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: S(=O)(=O)(c1c2nn(nc2ccc1)C)N1C[C@@H]([C@H](C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cccc2c1nn(n2)C
• InChI: InChI=1S/C14H21N5O2S/c1-3-5-10-8-19(9-11(10)15)22(20,21)13-7-4-6-12-14(13)17-18(2)16-12/h4,6-7,10-11H,3,5,8-9,15H2,1-2H3/t10-,11-/m0/s1
• InChIKey: MBPTUONOTJGWJJ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(2-methyl-2H-1,2,3-benzotriazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(2-methyl-1,2,3-benzotriazol-4-ylsulfonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(2-methyl-2H-1,2,3-benzotriazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.916909
• LogD (pH = 7.4): -0.8965152
• Log P: 1.059645
• Molar Refractivity: 95.6823 cm^3
• Polarizability: 34.50792 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -1.99
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3