(1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 684848
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24ClN3O/c1-15-9-18(22)5-7-20(15)21(26)25-13-17-4-6-19(25)14-24(12-17)11-16-3-2-8-23-10-16/h2-3,5,7-10,17,19H,4,6,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: LFVHXYVTEOONTK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-2-methylbenzoyl)-3-(pyridin-3-ylmethyl)-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): 1.0647826
• LogD (pH = 7.4): 2.7885873
• Log P: 3.3127108
• 摩尔折射率: 105.103 cm^3
• 极化性: 40.284588 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3