2-methoxy-2-methyl-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 623232
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C)Cc1cnccc1
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cccnc1)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)15-11-21(10-14-7-6-8-19-9-14)12-16(15)20-17(22)18(3,4)23-5/h6-9,13,15-16H,10-12H2,1-5H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: SMGWCVISCTVEMO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8161206
• LogD (pH = 7.4): 0.95362836
• Log P: 1.7053547
• Molar Refractivity: 91.6306 cm^3
• Polarizability: 36.06357 Å^3
• Polar Surface Area: 54.46 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: 1.06
• LOG S: -1.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6