N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 726802
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: n1c(csc1C)CN1C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H29N3O2S/c1-3-4-15-9-21(10-16-12-24-13(2)19-16)11-17(15)20-18(22)14-5-7-23-8-6-14/h12,14-15,17H,3-11H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
• InChIKey: WVYUJUJZJINVPI-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-{(3R*,4S*)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.060143128
• LogD (pH = 7.4): 1.3637842
• Log P: 1.5375034
• Molar Refractivity: 96.0569 cm^3
• Polarizability: 37.626633 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: 1.24
• LOG S: -2.82
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6