3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 521695
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)NCc1ccc(cc1)OC)N)C(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)16-11-21(12-17(16)19)9-8-18(22)20-10-14-4-6-15(23-3)7-5-14/h4-7,13,16-17H,8-12,19H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: QZNGKMRIHZBUID-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-N-(4-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.78437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7332492
• LogD (pH = 7.4): -1.5352498
• Log P: 1.2508302
• Molar Refractivity: 92.6492 cm^3
• Polarizability: 36.634453 Å^3
• Polar Surface Area: 67.59 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: 1.66
• LOG S: -2.95
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7