3-{5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase ID: 708306
• Molecular Formular: C18H23NOS
• Molecular Mass: 301.44632
• Monoisotopic Mass: 301.15003536
• SMILES: N1([C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C18H23NOS/c20-3-1-2-13-9-18(21-12-13)11-19-10-16-5-14-4-15(6-16)8-17(19)7-14/h9,12,14-17,20H,3-8,10-11H2/t14-,15+,16+,17-
• InChIKey: LKUZOCIWXZBPDB-ZYGGUILKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]thiophen-3-yl}prop-2-yn-1-ol
• Synonyms: 3-{5-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]-3-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12986265
• LogD (pH = 7.4): 0.73386985
• Log P: 3.335041
• Molar Refractivity: 84.9876 cm^3
• Polarizability: 33.60649 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -2.79
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4