(3R,4S)-1-(azepane-1-sulfonyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase ID: 499195
• Molecular Formular: C17H29N3O3S
• Molecular Mass: 355.49546
• Monoisotopic Mass: 355.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](c2oc(cc2)C)C1)N(C)C)N1CCCCCC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C17H29N3O3S/c1-14-8-9-17(23-14)15-12-20(13-16(15)18(2)3)24(21,22)19-10-6-4-5-7-11-19/h8-9,15-16H,4-7,10-13H2,1-3H3/t15-,16-/m0/s1
• InChIKey: AGVFAWVEULYONP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(azepane-1-sulfonyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(azepane-1-sulfonyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(1-azepanylsulfonyl)-N,N-dimethyl-4-(5-methyl-2-furyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.868072
• LogD (pH = 7.4): 0.7775155
• Log P: 1.1432887
• Molar Refractivity: 95.6023 cm^3
• Polarizability: 37.976814 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -1.82
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2