N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)propanamide

• ChemBase ID: 381964
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2cc(OC)ccc2)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O3/c1-21-20(25)13-23-11-17(15-7-8-15)18(12-23)22-19(24)9-6-14-4-3-5-16(10-14)26-2/h3-5,10,15,17-18H,6-9,11-13H2,1-2H3,(H,21,25)(H,22,24)/t17-,18+/m1/s1
• InChIKey: OYGARFDMHIPCBO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)propanamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9804925
• LogD (pH = 7.4): 0.61769426
• Log P: 0.9233735
• Molar Refractivity: 100.3017 cm^3
• Polarizability: 39.274364 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.2
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8