1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 558202
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)Cc2cscc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C21H26N2O2S/c1-25-20-6-3-16(4-7-20)11-22-12-18-2-5-19(14-22)23(13-18)21(24)10-17-8-9-26-15-17/h3-4,6-9,15,18-19H,2,5,10-14H2,1H3/t18-,19+/m0/s1
• InChIKey: LLYMPFZPKIOGNA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-3-yl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(3-thienylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24050699
• LogD (pH = 7.4): 2.0074084
• Log P: 3.0158532
• 摩尔折射率: 105.0343 cm^3
• 极化性: 40.775784 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5