N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)-2-chlorobenzamide

• ChemBase ID: 357205
• Molecular Formular: C19H28ClN3O
• Molecular Mass: 349.89812
• Monoisotopic Mass: 349.19209021
• SMILES: c1(C(=O)NCCNC[C@H]2[C@@H]3N(CCC2)CCCC3)c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28ClN3O/c20-17-8-2-1-7-16(17)19(24)22-11-10-21-14-15-6-5-13-23-12-4-3-9-18(15)23/h1-2,7-8,15,18,21H,3-6,9-14H2,(H,22,24)/t15-,18+/m0/s1
• InChIKey: PUNOTNQZMGOGDZ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)-2-chlorobenzamide
• IUPAC Traditional name: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)-2-chlorobenzamide
• Synonyms: 2-chloro-N-(2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8075101
• LogD (pH = 7.4): -0.3753915
• Log P: 2.7263002
• Molar Refractivity: 99.5448 cm^3
• Polarizability: 38.733765 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6