(1R,5R)-N,N-dimethyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 360762
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-4-7-17(8-5-15)21(10-11-21)19(25)24-13-16-6-9-18(24)14-23(12-16)20(26)22(2)3/h4-5,7-8,16,18H,6,9-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: POXOJDXBIUZFJO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1580057
• LogD (pH = 7.4): 2.1580064
• Log P: 2.1580064
• Molar Refractivity: 101.9085 cm^3
• Polarizability: 39.23844 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -4.13
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2