(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4,6-dimethylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 529599
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O/c1-16-9-17(2)25-12-23(16)24(28)27-14-18-7-8-21(27)15-26(13-18)22-10-19-5-3-4-6-20(19)11-22/h3-6,9,12,18,21-22H,7-8,10-11,13-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: DCKAONZORLBJAG-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4,6-dimethylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4,6-dimethylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4,6-dimethylpyridin-3-yl)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): -0.17034335
• LogD (pH = 7.4): 1.5165452
• Log P: 3.228353
• 摩尔折射率: 112.6245 cm^3
• 极化性: 42.994305 Å^3
• 极化表面积: 36.44 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: 3.17
• LOG S: -4.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2