(4aS,8aR)-6-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 734190
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@]2(C(=O)O)[C@H](NCCC2)CC1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H23ClN4O2/c1-22-14-5-2-4-12(19)16(14)13(21-22)10-23-9-6-15-18(11-23,17(24)25)7-3-8-20-15/h2,4-5,15,20H,3,6-11H2,1H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: JIWTVUGAYRNLOX-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(4-chloro-1-methylindazol-3-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7665675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7131003
• LogD (pH = 7.4): -0.7025973
• Log P: -0.6612777
• Molar Refractivity: 107.6167 cm^3
• Polarizability: 38.801098 Å^3
• Polar Surface Area: 70.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -6.03
• Polar Surface Area: 70.39 Å^2