tert-butyl N-[(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)methyl]carbamate

• ChemBase ID: 221247
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H35N3O3/c1-23(2,3)29-22(28)25-15-17-9-11-18(12-10-17)21(27)24-16-19-7-6-14-26-13-5-4-8-20(19)26/h9-12,19-20H,4-8,13-16H2,1-3H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1
• InChIKey: MCOPMJHEOVPGQW-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)methyl]carbamate

Database IDs

• PubChem SID: 164277157
• PubChem CID: 42507398

CALCULATED PROPERTIES

• Acid pKa: 14.17274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2629244
• LogD (pH = 7.4): 1.0721092
• Log P: 3.1045249
• Molar Refractivity: 115.362 cm^3
• Polarizability: 44.59068 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds