2-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 549945
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cc3ccncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c25-19(11-15-3-7-21-8-4-15)24-13-16-1-2-18(24)14-23(12-16)20(26)17-5-9-22-10-6-17/h3-10,16,18H,1-2,11-14H2/t16-,18+/m0/s1
• InChIKey: KTYMFBGOEJDPEM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(pyridin-4-ylacetyl)-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): 0.1981597
• LogD (pH = 7.4): 0.3126131
• Log P: 0.31433326
• 摩尔折射率: 97.4806 cm^3
• 极化性: 37.288227 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.34
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3