(1R,2S,6R,7S)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 742119
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(c2c(C(=O)N3CCCCC3)cccn2)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(c1cccnc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)N1CCCCC1
• InChI: InChI=1S/C21H29N3O/c25-21(23-11-2-1-3-12-23)17-5-4-10-22-20(17)24-13-18-15-6-7-16(9-8-15)19(18)14-24/h4-5,10,15-16,18-19H,1-3,6-9,11-14H2/t15-,16+,18-,19+
• InChIKey: LECNSVPBRIJUCV-AMBYYYRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(1-piperidinylcarbonyl)-2-pyridinyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1363325
• LogD (pH = 7.4): 3.2757711
• Log P: 3.2779002
• Molar Refractivity: 100.836 cm^3
• Polarizability: 38.11053 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -4.08
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2