(3R,4S)-N,N-dimethyl-1-(piperidine-1-sulfonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 579736
• Molecular Formular: C14H29N3O2S
• Molecular Mass: 303.46396
• Monoisotopic Mass: 303.19804818
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)C(C)C)N(C)C)N1CCCCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C14H29N3O2S/c1-12(2)13-10-17(11-14(13)15(3)4)20(18,19)16-8-6-5-7-9-16/h12-14H,5-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: CQOYDOOCEMJSLM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-N,N-dimethyl-1-(piperidine-1-sulfonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-N,N-dimethyl-1-(piperidine-1-sulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-(1-piperidinylsulfonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7658693
• LogD (pH = 7.4): 0.006956761
• Log P: 0.93152416
• Molar Refractivity: 82.7221 cm^3
• Polarizability: 33.42447 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.65
• LOG S: -0.96
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2