(3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 769516
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C14H17N5O/c15-11-7-19(6-10(11)8-1-2-8)14(20)9-3-4-12-13(5-9)17-18-16-12/h3-5,8,10-11H,1-2,6-7,15H2,(H,16,17,18)/t10-,11+/m1/s1
• InChIKey: KRRWDQGGUUELEK-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.180037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4595497
• LogD (pH = 7.4): -1.3877234
• Log P: -0.70633847
• Molar Refractivity: 75.2101 cm^3
• Polarizability: 29.562334 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -2.56
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2