(1R,5R)-6-methyl-3-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 540607
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C21H25N3OS/c1-23-12-17-7-10-19(23)14-24(13-17)21(25)18-8-5-16(6-9-18)15-26-20-4-2-3-11-22-20/h2-6,8-9,11,17,19H,7,10,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: PWHDGEDKSOEUCC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-{4-[(2-pyridinylthio)methyl]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): 0.55628246
• LogD (pH = 7.4): 2.3284383
• Log P: 3.3141413
• 摩尔折射率: 108.3786 cm^3
• 极化性: 41.561417 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: 1.73
• LOG S: -3.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4