1-(methoxymethyl)-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 701214
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1ccncc1)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2/c1-15(2)17-12-23(11-16-5-9-21-10-6-16)13-18(17)22-19(24)20(14-25-3)7-4-8-20/h5-6,9-10,15,17-18H,4,7-8,11-14H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: HPWKLVLBAIFOGU-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67523736
• LogD (pH = 7.4): 1.0999697
• Log P: 2.0206807
• Molar Refractivity: 98.9971 cm^3
• Polarizability: 39.018135 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.36
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7