(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 502456
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H25N5OS/c1-13-17(22-12-21-13)11-23-8-14-5-6-15(10-23)24(9-14)19(25)16-4-3-7-20-18(16)26-2/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: WWVNMOZRYNRFFD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[2-(methylthio)-3-pyridinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62350786
• LogD (pH = 7.4): 1.0410874
• Log P: 1.3508205
• 摩尔折射率: 105.7532 cm^3
• 极化性: 40.145233 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4