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

• ChemBase编号: 357973
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3ccncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCc1ccncc1
• InChI: InChI=1S/C20H23N5O2/c26-19(4-2-15-5-7-21-8-6-15)25-13-16-1-3-17(25)14-24(12-16)20(27)18-11-22-9-10-23-18/h5-11,16-17H,1-4,12-14H2/t16-,17+/m0/s1
• InChIKey: FFIOTFYKARMVRD-DLBZAZTESA-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]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-[3-(4-pyridinyl)propanoyl]-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): -0.18948635
• LogD (pH = 7.4): -0.07466114
• Log P: -0.07292016
• 摩尔折射率: 99.5527 cm^3
• 极化性: 38.257595 Å^3
• 极化表面积: 79.29 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: -0.29
• LOG S: -1.63
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4