(1R,9S)-5-amino-3-(2,6-dichloro-3-hydroxyphenyl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

• ChemBase ID: 782608
• Molecular Formular: C17H14Cl2N4O
• Molecular Mass: 361.22526
• Monoisotopic Mass: 360.05446645
• SMILES: c1(c2c(c(ccc2Cl)O)Cl)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(Cl)ccc(c1Cl)O)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C17H14Cl2N4O/c18-9-2-4-12(24)16(19)14(9)13-8(6-20)17(21)23-11-5-7-1-3-10(22-7)15(11)13/h2,4,7,10,22,24H,1,3,5H2,(H2,21,23)/t7-,10+/m0/s1
• InChIKey: FLYOGOIAWHZQPQ-OIBJUYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-5-amino-3-(2,6-dichloro-3-hydroxyphenyl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• IUPAC Traditional name: (1R,9S)-5-amino-3-(2,6-dichloro-3-hydroxyphenyl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• Synonyms: (5R*,8S*)-2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): 0.61417735
• LogD (pH = 7.4): 1.8706683
• Log P: 1.9709889
• Molar Refractivity: 94.2245 cm^3
• Polarizability: 36.930195 Å^3
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.9495683
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: 2.97
• LOG S: -3.05
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4