2-(methylamino)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]ethan-1-one

• ChemBase ID: 345598
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: N1([C@@H]2C[C@@H]3C[C@H](C2)C[C@@H](C1)C3)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C13H22N2O/c1-14-7-13(16)15-8-11-3-9-2-10(4-11)6-12(15)5-9/h9-12,14H,2-8H2,1H3/t9-,10+,11+,12-
• InChIKey: OVTZQKZNGMLHSM-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(methylamino)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethanone
• Synonyms: 2-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2491636
• LogD (pH = 7.4): -0.69748145
• Log P: 0.7265371
• Molar Refractivity: 63.4428 cm^3
• Polarizability: 25.220663 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.62
• LOG S: -2.21
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2