methyl 2-{[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino}acetate

• ChemBase ID: 120306
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1([C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C19H29N3O3/c1-25-17(23)11-20-19(24)22-8-4-5-13-9-14-10-15(18(13)22)12-21-7-3-2-6-16(14)21/h9,14-16,18H,2-8,10-12H2,1H3,(H,20,24)/t14?,15?,16-,18-/m1/s1
• InChIKey: QKBLHUVHHBQCJH-AJTLQJAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonyl]amino}acetate
• IUPAC Traditional name: methyl 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonylamino]acetate
• Synonyms: methyl 2-((6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1-carboxamido)acetate

Database IDs

• PubChem SID: 162214659
• PubChem CID: 71308021

CALCULATED PROPERTIES

• Acid pKa: 14.9929085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.621586
• LogD (pH = 7.4): -1.3712391
• Log P: 0.77432704
• Molar Refractivity: 95.7941 cm^3
• Polarizability: 37.2198 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true