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

• ChemBase编号: 680937
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)CSc2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CSc1ccncc1
• InChI: InChI=1S/C20H24N4OS/c25-20(15-26-19-5-8-21-9-6-19)24-13-17-3-4-18(24)14-23(12-17)11-16-2-1-7-22-10-16/h1-2,5-10,17-18H,3-4,11-15H2/t17-,18+/m0/s1
• InChIKey: XVMIXSFMWKOQKD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.797676
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0408994
• LogD (pH = 7.4): 0.7214971
• Log P: 1.1148559
• 摩尔折射率: 104.835 cm^3
• 极化性: 40.861034 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5