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

• ChemBase ID: 474218
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCn1ncnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)CCn1ncnc1)C
• InChI: InChI=1S/C12H21N5O/c1-9(2)10-5-16(6-11(10)13)12(18)3-4-17-8-14-7-15-17/h7-11H,3-6,13H2,1-2H3/t10-,11+/m1/s1
• InChIKey: WYYDYNNNHMCHCM-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5472112
• LogD (pH = 7.4): -2.5432465
• Log P: -0.56787884
• Molar Refractivity: 80.6175 cm^3
• Polarizability: 26.692165 Å^3
• Polar Surface Area: 77.04 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: -0.45
• LOG S: -1.96
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4