(1S,2R,16S,21S)-20-(prop-2-en-1-yl)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene

• ChemBase ID: 206220
• Molecular Formular: C23H29N3
• Molecular Mass: 347.49646
• Monoisotopic Mass: 347.23614794
• SMILES: c12[C@@H]3N(C4[C@H]5[C@@H]([C@@H]3CC4)N(CC=C)CCC5)CCc1c1c([nH]2)cccc1
• Canonical SMILES: C=CCN1CCC[C@@H]2[C@H]1[C@@H]1CCC2N2[C@H]1c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H29N3/c1-2-12-25-13-5-7-17-20-10-9-18(22(17)25)23-21-16(11-14-26(20)23)15-6-3-4-8-19(15)24-21/h2-4,6,8,17-18,20,22-24H,1,5,7,9-14H2/t17-,18-,20?,22-,23+/m0/s1
• InChIKey: CTTKCTJSIDQCGZ-SJWSBEGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,16S,21S)-20-(prop-2-en-1-yl)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene
• IUPAC Traditional name: (1S,2R,16S,21S)-20-(prop-2-en-1-yl)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene

Database IDs

• PubChem SID: 164262130
• PubChem CID: 16401555

CALCULATED PROPERTIES

• Acid pKa: 16.367546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4389263
• LogD (pH = 7.4): 1.1832649
• Log P: 3.751603
• Molar Refractivity: 107.4001 cm^3
• Polarizability: 43.074646 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds