1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 851315
• Molecular Formular: C12H22N6O
• Molecular Mass: 266.34268
• Monoisotopic Mass: 266.18550935
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCCn1nnnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C12H22N6O/c1-9(2)10-6-17(7-11(10)13)12(19)4-3-5-18-8-14-15-16-18/h8-11H,3-7,13H2,1-2H3/t10-,11+/m1/s1
• InChIKey: NCITYSFWWHLXAA-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: (3R*,4S*)-4-isopropyl-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6201818
• LogD (pH = 7.4): -2.616457
• Log P: -0.6410921
• Molar Refractivity: 84.7716 cm^3
• Polarizability: 27.691177 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.49
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5