(3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 862587
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)C(C)C)c1c2c(OCCO2)ccc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cccc2c1OCCO2)C
• InChI: InChI=1S/C15H22N2O4S/c1-10(2)11-8-17(9-12(11)16)22(18,19)14-5-3-4-13-15(14)21-7-6-20-13/h3-5,10-12H,6-9,16H2,1-2H3/t11-,12+/m1/s1
• InChIKey: ADOGRWPPTRMXEE-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-isopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0737255
• LogD (pH = 7.4): -1.0473518
• Log P: 0.90189064
• Molar Refractivity: 83.0491 cm^3
• Polarizability: 33.635063 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -2.5
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 2