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

• ChemBase编号: 333182
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N4O3/c25-19(15-3-5-17-18(10-15)27-9-8-26-17)24-12-14-2-4-16(24)13-23(11-14)20-21-6-1-7-22-20/h1,3,5-7,10,14,16H,2,4,8-9,11-13H2/t14-,16+/m0/s1
• InChIKey: FFMBWQWZIOGXBF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.845818
• LogD (pH = 7.4): 1.8479452
• Log P: 1.8479724
• 摩尔折射率: 100.8675 cm^3
• 极化性: 37.87527 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2