N-[(3R,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 479273
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: c1(ncc(s1)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C18H30N4OS/c1-12(2)15-10-22(9-14-8-19-18(24-14)21(3)4)11-16(15)20-17(23)13-6-5-7-13/h8,12-13,15-16H,5-7,9-11H2,1-4H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: QRWMSRSSZAZWGX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-isopropylpyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-((3R*,4S*)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-isopropyl-3-pyrrolidinyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.489867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34455633
• LogD (pH = 7.4): 2.1164942
• Log P: 2.9035096
• Molar Refractivity: 99.0215 cm^3
• Polarizability: 38.140636 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.83
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6