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

• ChemBase ID: 841258
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1nc(c[nH]1)CN1C[C@@H]([C@@H](NC(=O)C2(COC)CCC2)C1)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nn[nH]c1
• InChI: InChI=1S/C17H29N5O2/c1-12(2)14-9-22(8-13-7-18-21-20-13)10-15(14)19-16(23)17(11-24-3)5-4-6-17/h7,12,14-15H,4-6,8-11H2,1-3H3,(H,19,23)(H,18,20,21)/t14-,15+/m1/s1
• InChIKey: BDNDKJUGNFQGFG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17676607
• LogD (pH = 7.4): 1.106156
• Log P: 1.1485543
• Molar Refractivity: 92.6762 cm^3
• Polarizability: 35.869495 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.16
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7