(1S,5R)-3-cyclobutanecarbonyl-6-(4,6-dimethylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 688580
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(cc1C)C)C1CCC1
• InChI: InChI=1S/C20H27N3O2/c1-13-8-14(2)21-9-18(13)20(25)23-11-15-6-7-17(23)12-22(10-15)19(24)16-4-3-5-16/h8-9,15-17H,3-7,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JDJVXGSGSLSSCN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(4,6-dimethylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(4,6-dimethylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(4,6-dimethyl-3-pyridinyl)carbonyl]-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): 1.3432261
• LogD (pH = 7.4): 1.5630649
• Log P: 1.5668223
• 摩尔折射率: 96.5485 cm^3
• 极化性: 36.919983 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.73
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2