(3R,4S)-4-cyclopropyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase ID: 701196
• Molecular Formular: C13H22N4S
• Molecular Mass: 266.40558
• Monoisotopic Mass: 266.15651772
• SMILES: c1(c(nns1)C(C)C)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1snnc1C(C)C
• InChI: InChI=1S/C13H22N4S/c1-8(2)13-12(18-16-15-13)7-17-5-10(9-3-4-9)11(14)6-17/h8-11H,3-7,14H2,1-2H3/t10-,11+/m1/s1
• InChIKey: CHRUTBSAPPYRBC-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.698217
• LogD (pH = 7.4): -0.2853702
• Log P: 1.9091154
• Molar Refractivity: 74.7559 cm^3
• Polarizability: 29.025558 Å^3
• Polar Surface Area: 55.04 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: 1.8
• LOG S: -1.67
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4