(1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 853926
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCSc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c25-21(18-5-4-10-22-13-18)24-15-17-8-9-19(16-24)23(14-17)11-12-26-20-6-2-1-3-7-20/h1-7,10,13,17,19H,8-9,11-12,14-16H2/t17-,19-/m1/s1
• InChIKey: CIZGUXJNKXBWIT-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(phenylthio)ethyl]-3-(3-pyridinylcarbonyl)-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): 0.09933444
• LogD (pH = 7.4): 1.8729198
• Log P: 2.641024
• 摩尔折射率: 107.6955 cm^3
• 极化性: 41.550873 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: 2.46
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5