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

• ChemBase ID: 829688
• Molecular Formular: C10H18N6O
• Molecular Mass: 238.28952
• Monoisotopic Mass: 238.15420923
• SMILES: N1(C(=O)Cn2nncn2)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)Cn1ncnn1)C
• InChI: InChI=1S/C10H18N6O/c1-7(2)8-3-15(4-9(8)11)10(17)5-16-13-6-12-14-16/h6-9H,3-5,11H2,1-2H3/t8-,9+/m1/s1
• InChIKey: RZVKXFRPNNPZRM-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.642199
• LogD (pH = 7.4): -2.63845
• Log P: -0.6631134
• Molar Refractivity: 75.0077 cm^3
• Polarizability: 24.018896 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -2.51
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3