1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea

• ChemBase ID: 618412
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Nc2nc(ns2)C)CC1
• Canonical SMILES: O=C(Nc1snc(n1)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C14H18N4OS/c1-8-16-13(20-18-8)17-12(19)15-7-9-6-10-2-3-11(9)14(10)4-5-14/h2-3,9-11H,4-7H2,1H3,(H2,15,16,17,18,19)/t9-,10-,11-/m1/s1
• InChIKey: RMBPZTCSVKBCJF-GMTAPVOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• IUPAC Traditional name: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• Synonyms: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.279195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3151264
• LogD (pH = 7.4): 2.314586
• Log P: 2.3151393
• Molar Refractivity: 80.3909 cm^3
• Polarizability: 29.230854 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.51
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3