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

• ChemBase编号: 356886
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(C(=O)c2cnc(cc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O/c1-16-6-8-20(12-24-16)23(27)26-14-17-7-9-21(26)15-25(13-17)22-10-18-4-2-3-5-19(18)11-22/h2-6,8,12,17,21-22H,7,9-11,13-15H2,1H3/t17-,21+/m0/s1
• InChIKey: WIQFSDRBECTEJD-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(6-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-(6-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(6-methyl-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): -0.4472039
• LogD (pH = 7.4): 1.2091069
• Log P: 2.7149317
• 摩尔折射率: 107.5833 cm^3
• 极化性: 41.228973 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: 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