2-methoxy-4-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 630654
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)[C@@H]2CN(c3c(c(ncc3)OC)C#N)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-27-19-17(10-21)18(7-9-23-19)24-11-14-5-6-16(13-24)25(20(14)26)12-15-4-2-3-8-22-15/h2-4,7-9,14,16H,5-6,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: WGHTWQSZHGSNIN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-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): 1.4827937
• LogD (pH = 7.4): 1.5021898
• Log P: 1.502442
• 摩尔折射率: 100.3062 cm^3
• 极化性: 38.114056 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.02
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 4