1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 448509
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: N1(C(=O)CSc2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C19H27N3OS/c1-15(2)7-10-21-11-16-3-4-17(21)13-22(12-16)19(23)14-24-18-5-8-20-9-6-18/h5-9,16-17H,3-4,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JBNXUTJDADEVGO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(4-pyridinylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.829226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6726094
• LogD (pH = 7.4): 1.1979234
• Log P: 1.9693012
• 摩尔折射率: 101.4975 cm^3
• 极化性: 39.29728 Å^3
• 极化表面积: 36.44 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: 2.95
• LOG S: -4.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5