(3R,4S)-4-cyclopropyl-1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase ID: 866129
• Molecular Formular: C13H25N3O3S
• Molecular Mass: 303.4209
• Monoisotopic Mass: 303.16166268
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H25N3O3S/c1-19-11-4-6-15(7-5-11)20(17,18)16-8-12(10-2-3-10)13(14)9-16/h10-13H,2-9,14H2,1H3/t12-,13+/m1/s1
• InChIKey: RGQAPGXZKFTFFW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(4-methoxypiperidin-1-ylsulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2124133
• LogD (pH = 7.4): -3.1846893
• Log P: -1.2370101
• Molar Refractivity: 77.1841 cm^3
• Polarizability: 31.581665 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.4
• LOG S: -0.52
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2