4-(1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 686831
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCCn3cncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C20H25N5O2/c26-19(4-2-9-23-10-8-22-15-23)25-13-16-5-6-18(25)14-24(12-16)20(27)17-3-1-7-21-11-17/h1,3,7-8,10-11,15-16,18H,2,4-6,9,12-14H2/t16-,18+/m0/s1
• InChIKey: FDYYBVPIMUNVLA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-[4-(1H-imidazol-1-yl)butanoyl]-3-(3-pyridinylcarbonyl)-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): -0.5346825
• LogD (pH = 7.4): -0.065640174
• Log P: 0.0031207043
• 摩尔折射率: 101.7204 cm^3
• 极化性: 38.69949 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5