1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 592890
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: N1(C(=O)CSc2ccncc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C15H21N3OS/c1-17-12-2-3-13(17)10-18(9-6-12)15(19)11-20-14-4-7-16-8-5-14/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: PREMSIOTLVISRY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (1R*,6S*)-9-methyl-3-[(pyridin-4-ylthio)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 18.831942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3301206
• LogD (pH = 7.4): -0.47469386
• Log P: 0.6232604
• 摩尔折射率: 82.3047 cm^3
• 极化性: 32.167183 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3