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

• ChemBase ID: 615043
• Molecular Formular: C11H20N6O
• Molecular Mass: 252.3161
• Monoisotopic Mass: 252.16985929
• SMILES: N1(C(=O)CCn2nnnc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCn1cnnn1
• InChI: InChI=1S/C11H20N6O/c1-2-3-9-6-16(7-10(9)12)11(18)4-5-17-8-13-14-15-17/h8-10H,2-7,12H2,1H3/t9-,10-/m0/s1
• InChIKey: OKSHFJIFIRLELG-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: (3R*,4S*)-4-propyl-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.752178
• LogD (pH = 7.4): -2.7544513
• Log P: -0.7722038
• Molar Refractivity: 80.069 cm^3
• Polarizability: 25.859047 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: 0.0
• LOG S: -2.35
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5