(1S,5R)-6-(6-methylpyridine-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 526416
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2cnc(cc2)C)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-14-2-4-17(10-22-14)20(26)24-12-15-3-5-18(24)13-23(11-15)19(25)16-6-8-21-9-7-16/h2,4,6-10,15,18H,3,5,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: NWNGPLZHKNVYIO-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(6-methylpyridine-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(6-methylpyridine-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(6-methyl-3-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43409643
• LogD (pH = 7.4): 0.46512923
• Log P: 0.46553805
• 摩尔折射率: 98.0207 cm^3
• 极化性: 37.002857 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.45
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2