2-amino-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one

• ChemBase ID: 781566
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C(N)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2,21)19(24)23-12-16(13-4-6-15(25-3)7-5-13)18-17(23)14-8-10-22(18)11-9-14/h4-7,14,16-18H,8-12,21H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: FLCSEUXITAMSRT-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 2-amino-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• Synonyms: 1-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-methyl-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8205929
• LogD (pH = 7.4): -0.57651514
• Log P: 1.2737712
• Molar Refractivity: 98.3377 cm^3
• Polarizability: 38.859863 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.52
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3