N-(pyridin-2-ylmethyl)-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]pyridine-2-carboxamide

• ChemBase ID: 581541
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1cc(C(=O)NCc2ncccc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)NCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c27-22(25-13-18-3-1-2-5-23-18)21-12-19(4-6-24-21)26-14-17-8-15-7-16(9-17)11-20(26)10-15/h1-6,12,15-17,20H,7-11,13-14H2,(H,25,27)/t15-,16+,17+,20-
• InChIKey: ZXNIPEMVSKDBBW-LUCUAQJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• Synonyms: 4-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6352193
• LogD (pH = 7.4): 2.7120335
• Log P: 2.7130792
• Molar Refractivity: 104.9155 cm^3
• Polarizability: 40.16607 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -1.58
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4