(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 590035
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)cc(sc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1csc(c1)C
• InChI: InChI=1S/C20H23FN2OS/c1-14-8-17(13-25-14)20(24)23-11-16-4-7-19(23)12-22(10-16)9-15-2-5-18(21)6-3-15/h2-3,5-6,8,13,16,19H,4,7,9-12H2,1H3/t16-,19+/m0/s1
• InChIKey: KTLDUSSZYSZMEF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(5-methyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6979587
• LogD (pH = 7.4): 3.4303806
• Log P: 3.9819217
• 摩尔折射率: 99.7924 cm^3
• 极化性: 37.64132 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3