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

• ChemBase编号: 703916
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: N1(C(=O)CSc2ncccn2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CSc1ncccn1
• InChI: InChI=1S/C19H23N5OS/c25-18(14-26-19-21-6-1-7-22-19)24-12-16-2-3-17(24)13-23(11-16)10-15-4-8-20-9-5-15/h1,4-9,16-17H,2-3,10-14H2/t16-,17+/m0/s1
• InChIKey: USPFMBYJKVNHEP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.683062
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0177493
• LogD (pH = 7.4): 0.66449153
• Log P: 1.087804
• 摩尔折射率: 103.6022 cm^3
• 极化性: 40.00386 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.75
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5