(1R,3s,6r,8S)-4-(2,6-dimethoxypyrimidine-4-carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 505460
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)[C@@H]2C[C@@H]3C[C@H](C2)C[C@@H](C1)C3
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C17H23N3O3/c1-22-15-8-14(18-17(19-15)23-2)16(21)20-9-12-4-10-3-11(5-12)7-13(20)6-10/h8,10-13H,3-7,9H2,1-2H3/t10-,11+,12+,13-
• InChIKey: VISXCSFJDYHXJD-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-(2,6-dimethoxypyrimidine-4-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-(2,6-dimethoxypyrimidine-4-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.492502
• LogD (pH = 7.4): 2.492502
• Log P: 2.492502
• Molar Refractivity: 85.4572 cm^3
• Polarizability: 32.69759 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -4.48
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3