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

• ChemBase编号: 348545
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CSc1ncccn1
• InChI: InChI=1S/C19H23N5OS/c25-18(14-26-19-21-8-3-9-22-19)24-11-15-5-6-17(24)13-23(10-15)12-16-4-1-2-7-20-16/h1-4,7-9,15,17H,5-6,10-14H2/t15-,17+/m0/s1
• InChIKey: YYYLYFTXDGENAN-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.08 cm^3
• 极化性: 40.00495 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
• Acid pKa: 18.683062
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11430069
• LogD (pH = 7.4): 1.0790725
• Log P: 1.1692759

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.75