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

• ChemBase编号: 737123
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3cnccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c25-18(8-14-2-1-5-20-9-14)24-12-15-3-4-16(24)13-23(11-15)19(26)17-10-21-6-7-22-17/h1-2,5-7,9-10,15-16H,3-4,8,11-13H2/t15-,16+/m0/s1
• InChIKey: DTOCIBRMZXDULA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-(3-pyridinylacetyl)-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): -0.59852296
• LogD (pH = 7.4): -0.5186357
• Log P: -0.51748884
• 摩尔折射率: 94.9517 cm^3
• 极化性: 36.42067 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.81
• LOG S: -1.08
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3