N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase ID: 353019
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)(CC1)c1ccc(cc1)OC
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O3/c1-25-16-6-4-15(5-7-16)20(8-9-20)19(24)21-18-13-22(10-11-23)12-17(18)14-2-3-14/h4-7,14,17-18,23H,2-3,8-13H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: ZFHPAGDYBDQGLB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-1-(4-methoxyphenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1746645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3319036
• LogD (pH = 7.4): 0.42218268
• Log P: 1.5292608
• Molar Refractivity: 96.4628 cm^3
• Polarizability: 37.951546 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.12
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7