1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 656182
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C[C@H]2N[C@@H](CC1)CC2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C19H25N3OS/c1-2-21-12-18(16-5-3-4-6-17(16)21)24-13-19(23)22-10-9-14-7-8-15(11-22)20-14/h3-6,12,14-15,20H,2,7-11,13H2,1H3/t14-,15+/m1/s1
• InChIKey: BZBMBVVSIYQZDY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(1-ethylindol-3-yl)sulfanyl]ethanone
• 别名: (1S*,6R*)-3-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 18.82949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.099197
• LogD (pH = 7.4): -0.79364645
• Log P: 2.137131
• 摩尔折射率: 99.8987 cm^3
• 极化性: 40.059578 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.19
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4