(1S,5R)-3-cyclobutanecarbonyl-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 474283
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2nc(ccc2)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)c1cccc(n1)C)C1CCC1
• InChI: InChI=1S/C19H25N3O2/c1-13-4-2-7-17(20-13)19(24)22-11-14-8-9-16(22)12-21(10-14)18(23)15-5-3-6-15/h2,4,7,14-16H,3,5-6,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QIBZDWOXHMXSIO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(6-methyl-2-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): 1.439164
• LogD (pH = 7.4): 1.4392501
• Log P: 1.4392513
• 摩尔折射率: 91.1353 cm^3
• 极化性: 35.163166 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: 1.05
• LOG S: -2.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2