(3R,4S)-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-4-propylpyrrolidin-3-amine

• ChemBase ID: 863263
• Molecular Formular: C14H29N3O3S
• Molecular Mass: 319.46336
• Monoisotopic Mass: 319.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)N1CCC(CC1)COC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)N1CCC(CC1)COC
• InChI: InChI=1S/C14H29N3O3S/c1-3-4-13-9-17(10-14(13)15)21(18,19)16-7-5-12(6-8-16)11-20-2/h12-14H,3-11,15H2,1-2H3/t13-,14-/m0/s1
• InChIKey: YAYYHQQECHHWJF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1315534
• LogD (pH = 7.4): -2.11029
• Log P: -0.15513386
• Molar Refractivity: 83.8567 cm^3
• Polarizability: 34.134922 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -1.46
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4