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

• ChemBase编号: 441614
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCCn1cncn1
• InChI: InChI=1S/C19H24N6O2/c26-18(5-3-9-24-14-20-13-22-24)25-11-15-6-7-16(25)12-23(10-15)19(27)17-4-1-2-8-21-17/h1-2,4,8,13-16H,3,5-7,9-12H2/t15-,16+/m0/s1
• InChIKey: RILKGHIWMFZZLQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 0.024844354
• LogD (pH = 7.4): 0.025102116
• Log P: 0.025105404
• 摩尔折射率: 111.5744 cm^3
• 极化性: 37.841076 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.43
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5