(3R,4S)-4-cyclopropyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-amine

• ChemBase ID: 355853
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: n1c(cc([nH]1)CN1C[C@H](C2CC2)[C@H](C1)N)C1CC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C14H22N4/c15-13-8-18(7-12(13)9-1-2-9)6-11-5-14(17-16-11)10-3-4-10/h5,9-10,12-13H,1-4,6-8,15H2,(H,16,17)/t12-,13+/m1/s1
• InChIKey: CRNUOLRJCVCYON-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.449973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.671332
• LogD (pH = 7.4): -1.2471755
• Log P: 0.9483976
• Molar Refractivity: 72.4365 cm^3
• Polarizability: 28.177094 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -0.88
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4