(1R,2R,6S,7S)-4-(3-chlorothiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 754891
• Molecular Formular: C13H14ClNO2S
• Molecular Mass: 283.77376
• Monoisotopic Mass: 283.04337737
• SMILES: N1(C(=O)c2c(ccs2)Cl)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Clc1ccsc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C13H14ClNO2S/c14-9-3-4-18-12(9)13(16)15-5-7-8(6-15)11-2-1-10(7)17-11/h3-4,7-8,10-11H,1-2,5-6H2/t7-,8+,10+,11-
• InChIKey: IBBIFMIGIFELFT-YDRMRZIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(3-chlorothiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(3-chlorothiophene-2-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-chloro-2-thienyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8206989
• LogD (pH = 7.4): 1.8206989
• Log P: 1.8206989
• Molar Refractivity: 70.1398 cm^3
• Polarizability: 27.063917 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.86
• LOG S: -2.86
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1