N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 565726
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ccc(N3CCCC3)cc2)C1)C(C)C)C(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)N1CCCC1)C(=O)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)18-12-23(15(3)24)13-19(18)21-20(25)16-6-8-17(9-7-16)22-10-4-5-11-22/h6-9,14,18-19H,4-5,10-13H2,1-3H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: SZWBRJKHFKNLQE-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-4-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-4-(1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9602063
• LogD (pH = 7.4): 1.9659814
• Log P: 1.9660555
• Molar Refractivity: 100.4256 cm^3
• Polarizability: 37.989403 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.35
• LOG S: -3.71
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4