1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 434406
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1ncsc1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CCC1)Cc1cscn1
• InChI: InChI=1S/C18H29N3O2S/c1-3-5-14-8-21(9-15-11-24-13-19-15)10-16(14)20-17(22)18(12-23-2)6-4-7-18/h11,13-14,16H,3-10,12H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
• InChIKey: FCWNTKBKWCQQBQ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-[(3R*,4S*)-4-propyl-1-(1,3-thiazol-4-ylmethyl)-3-pyrrolidinyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7836415
• LogD (pH = 7.4): 2.0314214
• Log P: 2.1361673
• Molar Refractivity: 95.8926 cm^3
• Polarizability: 37.706795 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.62
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8