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

• ChemBase编号: 599460
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H24ClN3O/c1-15-4-6-18(22)9-20(15)21(26)25-13-17-5-7-19(25)14-24(12-17)11-16-3-2-8-23-10-16/h2-4,6,8-10,17,19H,5,7,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: KUBMPVXWRXSNKY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chloro-2-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chloro-2-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-chloro-2-methylbenzoyl)-3-(3-pyridinylmethyl)-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): 1.0885644
• LogD (pH = 7.4): 2.8061411
• Log P: 3.3127108
• 摩尔折射率: 105.103 cm^3
• 极化性: 40.278397 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: 2.39
• LOG S: -2.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3