(1R,3S,5S)-8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 586261
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c1-14-19(21(26)24-16-7-8-17(24)11-18(25)10-16)5-2-6-20(14)23-13-15-4-3-9-22-12-15/h2-6,9,12,16-18,23,25H,7-8,10-11,13H2,1H3/t16-,17+,18+
• InChIKey: MUXCHZDOACYFSL-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5333679
• LogD (pH = 7.4): 1.6065917
• Log P: 1.6076297
• 摩尔折射率: 103.2262 cm^3
• 极化性: 38.650352 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 0.53
• LOG S: -0.91
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4