(1R,3s,6r,8S)-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 660266
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C28H35N3O2/c32-28(31-18-22-14-20-13-21(15-22)17-25(31)16-20)23-4-6-26(7-5-23)33-27-8-11-30(12-9-27)19-24-3-1-2-10-29-24/h1-7,10,20-22,25,27H,8-9,11-19H2/t20-,21+,22+,25-
• InChIKey: ZBMPLVYUDPKIHG-VFJYMVGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3S*,6R*,8S*)-4-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8680451
• LogD (pH = 7.4): 3.3327322
• Log P: 3.5296683
• Molar Refractivity: 129.8268 cm^3
• Polarizability: 50.60943 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.18
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5