(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 630951
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)c2ccc(SC)cc2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H23N3O2S/c1-27-19-6-3-16(4-7-19)21(26)24-13-15-2-5-18(24)14-23(12-15)20(25)17-8-10-22-11-9-17/h3-4,6-11,15,18H,2,5,12-14H2,1H3/t15-,18+/m0/s1
• InChIKey: CYPQDBSBTDFZLL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[4-(methylthio)benzoyl]-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): 2.1772075
• LogD (pH = 7.4): 2.1800215
• Log P: 2.1800575
• 摩尔折射率: 108.345 cm^3
• 极化性: 41.00886 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.69
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3