(3R,4S)-1-[(4-methylpiperidin-1-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 588240
• Molecular Formular: C13H27N3O2S
• Molecular Mass: 289.43738
• Monoisotopic Mass: 289.18239812
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)N1CCC(CC1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C13H27N3O2S/c1-3-4-12-9-16(10-13(12)14)19(17,18)15-7-5-11(2)6-8-15/h11-13H,3-10,14H2,1-2H3/t12-,13-/m0/s1
• InChIKey: FPDOHXHXGPDKGC-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(4-methylpiperidin-1-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(4-methylpiperidin-1-ylsulfonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(4-methyl-1-piperidinyl)sulfonyl]-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.415955
• LogD (pH = 7.4): -1.3946916
• Log P: 0.5604645
• Molar Refractivity: 77.2538 cm^3
• Polarizability: 31.585917 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -0.82
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2