(1R,5R)-3-[4-(methylsulfanyl)benzoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418106
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H25N3OS/c1-26-20-9-6-17(7-10-20)21(25)24-13-16-5-8-19(15-24)23(12-16)14-18-4-2-3-11-22-18/h2-4,6-7,9-11,16,19H,5,8,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: BLQVTXGGCZOSET-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-(methylsulfanyl)benzoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-(methylsulfanyl)benzoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[4-(methylthio)benzoyl]-6-(2-pyridinylmethyl)-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): 1.4065773
• LogD (pH = 7.4): 2.762483
• Log P: 2.9049337
• 摩尔折射率: 107.4937 cm^3
• 极化性: 41.54468 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4