2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-8-chloroquinolin-4-ol

• ChemBase ID: 744791
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Clc1cccc2c1nc(CN1CCO[C@H]3[C@H]1CCCC3)cc2O
• InChI: InChI=1S/C18H21ClN2O2/c19-14-5-3-4-13-16(22)10-12(20-18(13)14)11-21-8-9-23-17-7-2-1-6-15(17)21/h3-5,10,15,17H,1-2,6-9,11H2,(H,20,22)/t15-,17-/m1/s1
• InChIKey: SSXJFMVKUYVPQK-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-8-chloroquinolin-4-ol
• IUPAC Traditional name: 2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]-8-chloroquinolin-4-ol
• Synonyms: 8-chloro-2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.900769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.363647
• LogD (pH = 7.4): 3.6434565
• Log P: 3.650217
• Molar Refractivity: 89.9434 cm^3
• Polarizability: 36.764286 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.44
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2