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

• ChemBase ID: 576583
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc(N3CCOCC3)ccc2)C1)C(C)C)C(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1)N1CCOCC1)C(=O)C)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)18-12-23(15(3)24)13-19(18)21-20(25)16-5-4-6-17(11-16)22-7-9-26-10-8-22/h4-6,11,14,18-19H,7-10,12-13H2,1-3H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: AWJMLZSGJAJJRE-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.341755
• LogD (pH = 7.4): 1.3417575
• Log P: 1.3417577
• Molar Refractivity: 101.9591 cm^3
• Polarizability: 38.693558 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.84
• LOG S: -2.41
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4