(3R,4S)-4-cyclopropyl-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 866004
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-24-18-5-4-14(10-17(18)21-6-8-25-9-7-21)19(23)22-11-15(13-2-3-13)16(20)12-22/h4-5,10,13,15-16H,2-3,6-9,11-12,20H2,1H3/t15-,16+/m1/s1
• InChIKey: RSXBAJZFRLXAJB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[4-methoxy-3-(4-morpholinyl)benzoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0774605
• LogD (pH = 7.4): -1.0729626
• Log P: 0.9015139
• Molar Refractivity: 97.1763 cm^3
• Polarizability: 37.116856 Å^3
• Polar Surface Area: 68.03 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: 0.38
• LOG S: -2.04
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 4