N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase ID: 365847
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)17-12-23(11-16-8-6-7-15(9-16)10-21)13-18(17)22-19(24)20(3,4)25-5/h6-9,14,17-18H,11-13H2,1-5H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: VEDIDCCLNADAOH-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• Synonyms: N-[(3R*,4S*)-1-(3-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxy-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22215454
• LogD (pH = 7.4): 1.9939812
• Log P: 2.7791233
• Molar Refractivity: 99.5091 cm^3
• Polarizability: 38.793262 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.67
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 6