(3R,4S)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 392406
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: N1(C(=O)c2oc(c(c2)CSCCCC)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H28N2O2S/c1-3-4-7-23-11-14-8-17(22-12(14)2)18(21)20-9-15(13-5-6-13)16(19)10-20/h8,13,15-16H,3-7,9-11,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VTLSBVJHKXEFGE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4583703
• LogD (pH = 7.4): 0.546157
• Log P: 2.5205996
• Molar Refractivity: 96.1689 cm^3
• Polarizability: 37.025116 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.11
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 7