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

• ChemBase ID: 546730
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CCCn1ncnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C15H27N5O/c1-12(2)13-8-19(9-14(13)18(3)4)15(21)6-5-7-20-11-16-10-17-20/h10-14H,5-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: HNBRWFPBCBJDEM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6976492
• LogD (pH = 7.4): -1.1372292
• Log P: 0.5364107
• Molar Refractivity: 95.4418 cm^3
• Polarizability: 32.20465 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -2.82
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6