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

• ChemBase编号: 376407
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O/c1-16-8-9-24-12-22(16)23(27)26-14-17-6-7-20(26)15-25(13-17)21-10-18-4-2-3-5-19(18)11-21/h2-5,8-9,12,17,20-21H,6-7,10-11,13-15H2,1H3/t17-,20+/m0/s1
• InChIKey: DUDYRUFDRARHGP-FXAWDEMLSA-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-methylpyridine-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-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-methyl-3-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Log P: 3.0969827
• 摩尔折射率: 108.033 cm^3
• 极化性: 41.228024 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06878476
• LogD (pH = 7.4): 1.6017972

Provided by Chembridge

• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0