2-amino-1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 647672
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c19-8-16(22)21-9-13(12-1-2-14-15(7-12)24-10-23-14)18-17(21)11-3-5-20(18)6-4-11/h1-2,7,11,13,17-18H,3-6,8-10,19H2/t13-,17-,18-/m1/s1
• InChIKey: UVKGXNBYEFEFHZ-FSPWUOQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 2-[(2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5274587
• LogD (pH = 7.4): -1.2069548
• Log P: 0.05314583
• Molar Refractivity: 88.4342 cm^3
• Polarizability: 35.131683 Å^3
• Polar Surface Area: 68.03 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.77
• Polar Surface Area: 68.03 Å^2