(1S,5R)-3-[2-(propylsulfanyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 380444
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSCCC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCSCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H25N3O2S/c1-2-9-24-13-17(22)20-10-14-6-7-16(12-20)21(18(14)23)11-15-5-3-4-8-19-15/h3-5,8,14,16H,2,6-7,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: OAIMKGKGMPRYKD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(propylsulfanyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(propylsulfanyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(propylthio)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1344604
• LogD (pH = 7.4): 1.1519058
• Log P: 1.1521331
• 摩尔折射率: 95.5395 cm^3
• 极化性: 37.396954 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.59
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6