(1R,7S)-3-(2-ethoxyethyl)-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 643398
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C12C(C(=O)N3CCN(CCC3)C)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C19H29N3O4/c1-3-25-12-11-22-13-19-6-5-14(26-19)15(16(19)18(22)24)17(23)21-8-4-7-20(2)9-10-21/h5-6,14-16H,3-4,7-13H2,1-2H3/t14-,15?,16?,19-/m0/s1
• InChIKey: OADASXVPEQWHKU-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(2-ethoxyethyl)-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-(2-ethoxyethyl)-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(2-ethoxyethyl)-7-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.365725
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3990655
• LogD (pH = 7.4): -1.642236
• Log P: -0.9871497
• Molar Refractivity: 98.2747 cm^3
• Polarizability: 37.936802 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.79
• LOG S: -1.55
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5