(3R,4S)-N,N-dimethyl-4-(propan-2-yl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 319651
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C14H23N3O/c1-10(2)11-8-17(9-13(11)16(3)4)14(18)12-6-5-7-15-12/h5-7,10-11,13,15H,8-9H2,1-4H3/t11-,13+/m1/s1
• InChIKey: AWSHEFSKVDDVCD-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-N,N-dimethyl-4-(propan-2-yl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-N,N-dimethyl-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-(1H-pyrrol-2-ylcarbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7846882
• LogD (pH = 7.4): -0.22424152
• Log P: 1.4488811
• Molar Refractivity: 73.7178 cm^3
• Polarizability: 28.243093 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.38
• LOG S: -2.0
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3