(1S,2S,9R,10R)-3-(4-methoxybenzenesulfonyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

• ChemBase ID: 217034
• Molecular Formular: C22H30N2O3S
• Molecular Mass: 402.5502
• Monoisotopic Mass: 402.19771383
• SMILES: S(=O)(=O)(N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C22H30N2O3S/c1-27-19-7-9-20(10-8-19)28(25,26)24-12-4-5-16-13-17-14-18(22(16)24)15-23-11-3-2-6-21(17)23/h7-10,13,17-18,21-22H,2-6,11-12,14-15H2,1H3/t17-,18-,21+,22+/m0/s1
• InChIKey: OEHFYGYYYQJAMU-MOXQZVSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9R,10R)-3-(4-methoxybenzenesulfonyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene
• IUPAC Traditional name: (1S,2S,9R,10R)-3-(4-methoxybenzenesulfonyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene

Database IDs

• PubChem SID: 164272944
• PubChem CID: 16407173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41255313
• LogD (pH = 7.4): 1.2402853
• Log P: 2.7122128
• Molar Refractivity: 111.5802 cm^3
• Polarizability: 44.11018 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds