(1R,5R)-6-[(4-methoxypyridin-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 709681
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H24N4O2/c1-26-18-7-9-21-16(10-18)13-23-11-15-5-6-17(23)14-24(12-15)20(25)19-4-2-3-8-22-19/h2-4,7-10,15,17H,5-6,11-14H2,1H3/t15-,17-/m1/s1
• InChIKey: ZSBHXBPFDWBJGW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-methoxypyridin-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-methoxypyridin-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(4-methoxy-2-pyridinyl)methyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2607207
• LogD (pH = 7.4): 1.2358495
• Log P: 1.2872232
• 摩尔折射率: 98.6691 cm^3
• 极化性: 38.279533 Å^3
• 极化表面积: 58.56 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: 0.53
• LOG S: -2.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4