4-{[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 320249
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C21H28N4OS/c1-22-21-23-16(13-27-21)11-25-12-18(15-4-3-5-17(10-15)26-2)20-19(25)14-6-8-24(20)9-7-14/h3-5,10,13-14,18-20H,6-9,11-12H2,1-2H3,(H,22,23)/t18-,19-,20-/m1/s1
• InChIKey: KKKUVWVFRLBECZ-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63032633
• LogD (pH = 7.4): 1.0829701
• Log P: 2.5912426
• Molar Refractivity: 110.4655 cm^3
• Polarizability: 42.38681 Å^3
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.66
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 5