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

• ChemBase编号: 325375
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)CCSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H25N3OS/c1-22-9-7-17(21)20-11-14-5-6-16(20)13-19(10-14)12-15-4-2-3-8-18-15/h2-4,8,14,16H,5-7,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: FHYIBLQEFRFDKZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(methylthio)propanoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37331164
• LogD (pH = 7.4): 1.2001159
• Log P: 1.4806854
• 摩尔折射率: 91.1455 cm^3
• 极化性: 35.863007 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: 1.28
• LOG S: -1.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5