2-methoxy-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 704334
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C17H24N4O2/c1-22-8-7-20-10-13-3-4-14(20)12-21(11-13)16-5-6-19-17(23-2)15(16)9-18/h5-6,13-14H,3-4,7-8,10-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: APELMQKCZIBVIK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2002531
• LogD (pH = 7.4): 0.5716115
• Log P: 1.52673
• 摩尔折射率: 89.743 cm^3
• 极化性: 34.10587 Å^3
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.59
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 5